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

C29H26Cl3FN6O3 — CID 163599280

IUPACbenzyl 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
SMILESCc1nc(C(=O)c2ccc3nn(C)c(Cl)c3c2Cl)c(Cl)nc1N1C2CC[C@@H]1[C@@H](F)[C@@H](NC(=O)OCc1ccccc1)C2
InChIInChI=1S/C29H26Cl3FN6O3/c1-14-28(36-26(31)24(34-14)25(40)17-9-10-18-21(22(17)30)27(32)38(2)37-18)39-16-8-11-20(39)23(33)19(12-16)35-29(41)42-13-15-6-4-3-5-7-15/h3-7,9-10,16,19-20,23H,8,11-13H2,1-2H3,(H,35,41)/t16?,19-,20+,23-/m0/s1
InChIKeyGWFCXJRXBDWDNJ-PGLPPFGFSA-N
MW631.92 g/mol
LogP6.24
Rot. Bonds6

About 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

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 (PubChem CID 163599280) has the molecular formula C29H26Cl3FN6O3 and a molecular weight of 631.92 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl 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
PubChem CID163599280
Molecular FormulaC29H26Cl3FN6O3
Molecular Weight631.92 g/mol
Exact Mass630.11
IUPAC Namebenzyl 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
SMILESCc1nc(C(=O)c2ccc3nn(C)c(Cl)c3c2Cl)c(Cl)nc1N1C2CC[C@@H]1[C@@H](F)[C@@H](NC(=O)OCc1ccccc1)C2
InChIInChI=1S/C29H26Cl3FN6O3/c1-14-28(36-26(31)24(34-14)25(40)17-9-10-18-21(22(17)30)27(32)38(2)37-18)39-16-8-11-20(39)23(33)19(12-16)35-29(41)42-13-15-6-4-3-5-7-15/h3-7,9-10,16,19-20,23H,8,11-13H2,1-2H3,(H,35,41)/t16?,19-,20+,23-/m0/s1
InChIKeyGWFCXJRXBDWDNJ-PGLPPFGFSA-N
XLogP6.24
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.92
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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
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benzyl N-[(1R,2R)-2-(phenylmethoxycarbonylamino)cyclopropyl]carbamate
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CID 141335305
benzyl N-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]carbamate
CID 138980192
benzyl N-[(1S,2R,4S,5S)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 70892702
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CID 141061173
methyl 3-oxo-3-[(1S,2R)-2-(phenylmethoxycarbonylamino)cyclobutyl]propanoate
CID 169024438
benzyl N-[(1S,3R)-3-hydroxycyclopentyl]carbamate;benzyl N-[(1R,3S)-3-hydroxycyclopentyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc(C(=O)c2ccc3nn(C)c(Cl)c3c2Cl)c(Cl)nc1N1C2CC[C@@H]1[C@@H](F)[C@@H](NC(=O)OCc1ccccc1)C2.
What is the InChIKey of 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?
The InChIKey is GWFCXJRXBDWDNJ-PGLPPFGFSA-N. The full InChI is InChI=1S/C29H26Cl3FN6O3/c1-14-28(36-26(31)24(34-14)25(40)17-9-10-18-21(22(17)30)27(32)38(2)37-18)39-16-8-11-20(39)23(33)19(12-16)35-29(41)42-13-15-6-4-3-5-7-15/h3-7,9-10,16,19-20,23H,8,11-13H2,1-2H3,(H,35,41)/t16?,19-,20+,23-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 631.92 g/mol, XLogP of 6.24, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163599280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).