benzyl N-[(1R,2S,3S,5S)-8-[6-chloro-5-(4-chloro-2-ethylindazole-5-carbonyl)-3-methylpyrazin-2-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]carbamate;benzyl N-[(1R,2S,3S,5S)-8-[3-(4-chloro-2-ethylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]carbamate

C60H59Cl3F2N14O5 — CID 159912050

IUPACbenzyl N-[(1R,2S,3S,5S)-8-[6-chloro-5-(4-chloro-2-ethylindazole-5-carbonyl)-3-methylpyrazin-2-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]carbamate;benzyl N-[(1R,2S,3S,5S)-8-[3-(4-chloro-2-ethylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]carbamate
SMILESCCn1cc2c(Cl)c(-c3[nH]nc4nc(N5[C@H]6CC[C@@H]5[C@@H](F)[C@@H](NC(=O)OCc5ccccc5)C6)c(C)nc34)ccc2n1.CCn1cc2c(Cl)c(C(=O)c3nc(C)c(N4[C@H]5CC[C@@H]4[C@@H](F)[C@@H](NC(=O)OCc4ccccc4)C5)nc3Cl)ccc2n1
InChIInChI=1S/C30H29Cl2FN6O3.C30H30ClFN8O2/c1-3-38-14-20-21(37-38)11-10-19(24(20)31)27(40)26-28(32)36-29(16(2)34-26)39-18-9-12-23(39)25(33)22(13-18)35-30(41)42-15-17-7-5-4-6-8-17;1-3-39-14-20-21(38-39)11-10-19(24(20)31)26-27-28(37-36-26)35-29(16(2)33-27)40-18-9-12-23(40)25(32)22(13-18)34-30(41)42-15-17-7-5-4-6-8-17/h4-8,10-11,14,18,22-23,25H,3,9,12-13,15H2,1-2H3,(H,35,41);4-8,10-11,14,18,22-23,25H,3,9,12-13,15H2,1-2H3,(H,34,41)(H,35,36,37)/t2*18-,22-,23+,25-/m00/s1
InChIKeyNXHJXNYWQQBCLG-HERDHCPFSA-N
MW1200.58 g/mol
LogP11.79
Rot. Bonds13

About benzyl N-[(1R,2S,3S,5S)-8-[6-chloro-5-(4-chloro-2-ethylindazole-5-carbonyl)-3-methylpyrazin-2-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]carbamate;benzyl N-[(1R,2S,3S,5S)-8-[3-(4-chloro-2-ethylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]carbamate

benzyl N-[(1R,2S,3S,5S)-8-[6-chloro-5-(4-chloro-2-ethylindazole-5-carbonyl)-3-methylpyrazin-2-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]carbamate;benzyl N-[(1R,2S,3S,5S)-8-[3-(4-chloro-2-ethylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]carbamate (PubChem CID 159912050) has the molecular formula C60H59Cl3F2N14O5 and a molecular weight of 1200.58 g/mol. Its IUPAC name is benzyl N-[(1R,2S,3S,5S)-8-[6-chloro-5-(4-chloro-2-ethylindazole-5-carbonyl)-3-methylpyrazin-2-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]carbamate;benzyl N-[(1R,2S,3S,5S)-8-[3-(4-chloro-2-ethylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1R,2S,3S,5S)-8-[6-chloro-5-(4-chloro-2-ethylindazole-5-carbonyl)-3-methylpyrazin-2-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]carbamate;benzyl N-[(1R,2S,3S,5S)-8-[3-(4-chloro-2-ethylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]carbamate
PubChem CID159912050
Molecular FormulaC60H59Cl3F2N14O5
Molecular Weight1200.58 g/mol
Exact Mass1198.38
IUPAC Namebenzyl N-[(1R,2S,3S,5S)-8-[6-chloro-5-(4-chloro-2-ethylindazole-5-carbonyl)-3-methylpyrazin-2-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]carbamate;benzyl N-[(1R,2S,3S,5S)-8-[3-(4-chloro-2-ethylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]carbamate
SMILESCCn1cc2c(Cl)c(-c3[nH]nc4nc(N5[C@H]6CC[C@@H]5[C@@H](F)[C@@H](NC(=O)OCc5ccccc5)C6)c(C)nc34)ccc2n1.CCn1cc2c(Cl)c(C(=O)c3nc(C)c(N4[C@H]5CC[C@@H]4[C@@H](F)[C@@H](NC(=O)OCc4ccccc4)C5)nc3Cl)ccc2n1
InChIInChI=1S/C30H29Cl2FN6O3.C30H30ClFN8O2/c1-3-38-14-20-21(37-38)11-10-19(24(20)31)27(40)26-28(32)36-29(16(2)34-26)39-18-9-12-23(39)25(33)22(13-18)35-30(41)42-15-17-7-5-4-6-8-17;1-3-39-14-20-21(38-39)11-10-19(24(20)31)26-27-28(37-36-26)35-29(16(2)33-27)40-18-9-12-23(40)25(32)22(13-18)34-30(41)42-15-17-7-5-4-6-8-17/h4-8,10-11,14,18,22-23,25H,3,9,12-13,15H2,1-2H3,(H,35,41);4-8,10-11,14,18,22-23,25H,3,9,12-13,15H2,1-2H3,(H,34,41)(H,35,36,37)/t2*18-,22-,23+,25-/m00/s1
InChIKeyNXHJXNYWQQBCLG-HERDHCPFSA-N
XLogP11.79
TPSA216.09 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001200.58
LogP ≤ 511.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Analyze benzyl N-[(1R,2S,3S,5S)-8-[6-chloro-5-(4-chloro-2-ethylindazole-5-carbonyl)-3-methylpyrazin-2-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]carbamate;benzyl N-[(1R,2S,3S,5S)-8-[3-(4-chloro-2-ethylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]carbamate with MolForge

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Related Compounds

benzyl N-[(1R,2S,3S)-8-[6-chloro-5-(3,4-dichloro-2-methylindazole-5-carbonyl)-3-methylpyrazin-2-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]carbamate
CID 163599280
benzyl N-(2-hydroxycyclopropyl)carbamate
CID 69099067
benzyl N-[(1R,2R)-2-(phenylmethoxycarbonylamino)cyclopropyl]carbamate
CID 11859602
cis-methyl (1S,2R)-2-[[(1R,2S)-2-(phenylmethoxycarbonylamino)cyclobutanecarbonyl]amino]cyclobutane-1-carboxylate
CID 101218865
[(3S,4R)-3-(phenylmethoxycarbonylamino)-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamic acid
CID 141335305
[4-(phenylmethoxycarbonylamino)-3-prop-1-en-2-ylcyclohexyl]carbamic acid
CID 69377556
benzyl N-[(1R,2R)-2-(1H-imidazol-5-yl)cyclopropyl]carbamate
CID 18395376
benzyl N-[(1R,2R)-2-aminocyclobutyl]carbamate
CID 135393121
benzyl N-(6-hydroxy-2-bicyclo[3.3.1]nonanyl)carbamate
CID 68556132
benzyl 3-(phenylmethoxycarbonylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171936899
benzyl N-[(1S,2R,4S,5S)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 70892702
benzyl N-[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]carbamate
CID 124505476

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1R,2S,3S,5S)-8-[6-chloro-5-(4-chloro-2-ethylindazole-5-carbonyl)-3-methylpyrazin-2-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]carbamate;benzyl N-[(1R,2S,3S,5S)-8-[3-(4-chloro-2-ethylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]carbamate?
The IUPAC name of benzyl N-[(1R,2S,3S,5S)-8-[6-chloro-5-(4-chloro-2-ethylindazole-5-carbonyl)-3-methylpyrazin-2-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]carbamate;benzyl N-[(1R,2S,3S,5S)-8-[3-(4-chloro-2-ethylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]carbamate (CID 159912050) is benzyl N-[(1R,2S,3S,5S)-8-[6-chloro-5-(4-chloro-2-ethylindazole-5-carbonyl)-3-methylpyrazin-2-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]carbamate;benzyl N-[(1R,2S,3S,5S)-8-[3-(4-chloro-2-ethylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]carbamate.
What is the SMILES notation for benzyl N-[(1R,2S,3S,5S)-8-[6-chloro-5-(4-chloro-2-ethylindazole-5-carbonyl)-3-methylpyrazin-2-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]carbamate;benzyl N-[(1R,2S,3S,5S)-8-[3-(4-chloro-2-ethylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]carbamate?
The canonical SMILES for benzyl N-[(1R,2S,3S,5S)-8-[6-chloro-5-(4-chloro-2-ethylindazole-5-carbonyl)-3-methylpyrazin-2-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]carbamate;benzyl N-[(1R,2S,3S,5S)-8-[3-(4-chloro-2-ethylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]carbamate is CCn1cc2c(Cl)c(-c3[nH]nc4nc(N5[C@H]6CC[C@@H]5[C@@H](F)[C@@H](NC(=O)OCc5ccccc5)C6)c(C)nc34)ccc2n1.CCn1cc2c(Cl)c(C(=O)c3nc(C)c(N4[C@H]5CC[C@@H]4[C@@H](F)[C@@H](NC(=O)OCc4ccccc4)C5)nc3Cl)ccc2n1.
What is the InChIKey of benzyl N-[(1R,2S,3S,5S)-8-[6-chloro-5-(4-chloro-2-ethylindazole-5-carbonyl)-3-methylpyrazin-2-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]carbamate;benzyl N-[(1R,2S,3S,5S)-8-[3-(4-chloro-2-ethylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]carbamate?
The InChIKey is NXHJXNYWQQBCLG-HERDHCPFSA-N. The full InChI is InChI=1S/C30H29Cl2FN6O3.C30H30ClFN8O2/c1-3-38-14-20-21(37-38)11-10-19(24(20)31)27(40)26-28(32)36-29(16(2)34-26)39-18-9-12-23(39)25(33)22(13-18)35-30(41)42-15-17-7-5-4-6-8-17;1-3-39-14-20-21(38-39)11-10-19(24(20)31)26-27-28(37-36-26)35-29(16(2)33-27)40-18-9-12-23(40)25(32)22(13-18)34-30(41)42-15-17-7-5-4-6-8-17/h4-8,10-11,14,18,22-23,25H,3,9,12-13,15H2,1-2H3,(H,35,41);4-8,10-11,14,18,22-23,25H,3,9,12-13,15H2,1-2H3,(H,34,41)(H,35,36,37)/t2*18-,22-,23+,25-/m00/s1.
What are the key properties of benzyl N-[(1R,2S,3S,5S)-8-[6-chloro-5-(4-chloro-2-ethylindazole-5-carbonyl)-3-methylpyrazin-2-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]carbamate;benzyl N-[(1R,2S,3S,5S)-8-[3-(4-chloro-2-ethylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]carbamate?
benzyl N-[(1R,2S,3S,5S)-8-[6-chloro-5-(4-chloro-2-ethylindazole-5-carbonyl)-3-methylpyrazin-2-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]carbamate;benzyl N-[(1R,2S,3S,5S)-8-[3-(4-chloro-2-ethylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]carbamate has a molecular weight of 1200.58 g/mol, XLogP of 11.79, 13 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1R,2S,3S,5S)-8-[6-chloro-5-(4-chloro-2-ethylindazole-5-carbonyl)-3-methylpyrazin-2-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]carbamate;benzyl N-[(1R,2S,3S,5S)-8-[3-(4-chloro-2-ethylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]carbamate is sourced from PubChem (CID 159912050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).