N-[4-[2-[(3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-3-pyridinyl]-2,2-difluoropropanamide

C26H21ClF3N9O2 — CID 162684142

IUPACN-[4-[2-[(3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-3-pyridinyl]-2,2-difluoropropanamide
SMILESCC(F)(F)C(=O)Nc1cnccc1-c1cnc([C@@H]2CCC3CC(c4c(-n5cnnn5)ccc(Cl)c4F)=CC(=O)N32)[nH]1
InChIInChI=1S/C26H21ClF3N9O2/c1-26(29,30)25(41)35-17-10-31-7-6-15(17)18-11-32-24(34-18)20-4-2-14-8-13(9-21(40)39(14)20)22-19(38-12-33-36-37-38)5-3-16(27)23(22)28/h3,5-7,9-12,14,20H,2,4,8H2,1H3,(H,32,34)(H,35,41)/t14?,20-/m0/s1
InChIKeySFGVINOBUNVDBX-LGTGAQBVSA-N
MW583.96 g/mol
LogP4.35
Rot. Bonds6

About N-[4-[2-[(3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-3-pyridinyl]-2,2-difluoropropanamide

N-[4-[2-[(3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-3-pyridinyl]-2,2-difluoropropanamide (PubChem CID 162684142) has the molecular formula C26H21ClF3N9O2 and a molecular weight of 583.96 g/mol. Its IUPAC name is N-[4-[2-[(3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-3-pyridinyl]-2,2-difluoropropanamide.

Molecular Properties

Compound NameN-[4-[2-[(3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-3-pyridinyl]-2,2-difluoropropanamide
PubChem CID162684142
Molecular FormulaC26H21ClF3N9O2
Molecular Weight583.96 g/mol
Exact Mass583.15
IUPAC NameN-[4-[2-[(3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-3-pyridinyl]-2,2-difluoropropanamide
SMILESCC(F)(F)C(=O)Nc1cnccc1-c1cnc([C@@H]2CCC3CC(c4c(-n5cnnn5)ccc(Cl)c4F)=CC(=O)N32)[nH]1
InChIInChI=1S/C26H21ClF3N9O2/c1-26(29,30)25(41)35-17-10-31-7-6-15(17)18-11-32-24(34-18)20-4-2-14-8-13(9-21(40)39(14)20)22-19(38-12-33-36-37-38)5-3-16(27)23(22)28/h3,5-7,9-12,14,20H,2,4,8H2,1H3,(H,32,34)(H,35,41)/t14?,20-/m0/s1
InChIKeySFGVINOBUNVDBX-LGTGAQBVSA-N
XLogP4.35
TPSA134.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.96
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[4-[2-[(3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-3-pyridinyl]-2,2-difluoropropanamide with MolForge

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Related Compounds

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Methyl [(4r,5e,8s)-8-({(2e)-3-[5-Chloro-2-(1h-Tetrazol-1-Yl)phenyl]prop-2-Enoyl}amino)-4-Methyl-2-Oxo-1,3,4,7,8,10-Hexahydro-2h-12,9-(Azeno)-1,10-Benzodiazacyclotetradecin-15-Yl]carbamate
CID 137348815
methyl [(2R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-2-(trifluoromethyl)-2,3,4,5,6,7-hexahydro-1H-8,11-epimino-1,9-benzodiazacyclotridecin-14-yl]carbamate
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CID 10165573
CID 10165573
N-(5-Chloro-2-tetrazol-1-yl-benzyl)-2-[3-(2,2-difluoro-2-pyridin-2-yl-ethylamino)-2-oxo-2H-pyrazin-1-yl]-acetamide
CID 10228870
methyl N-[4-[5-chloro-2-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-1H-imidazol-4-yl]phenyl]carbamate
CID 57976412
methyl N-[4-[2-[(1S)-3-(4-acetylpiperazin-1-yl)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-oxopropyl]-5-chloro-1H-imidazol-4-yl]phenyl]carbamate
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methyl N-[(3S)-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-19-fluoro-15-oxo-5,14,23-triazatetracyclo[16.3.1.14,7.08,13]tricosa-1(22),4,6,8(13),9,11,18,20-octaen-11-yl]carbamate
CID 89273816
methyl N-[(3S)-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-15-oxo-5,14,22,23-tetrazatetracyclo[16.3.1.14,7.08,13]tricosa-1(21),4,6,8(13),9,11,18(22),19-octaen-11-yl]carbamate
CID 89273817
methyl N-[(12E,15S)-15-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-10-methyl-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate
CID 137635772
methyl N-[(11E,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-16,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,11,15-hexaen-5-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-3-pyridinyl]-2,2-difluoropropanamide?
The IUPAC name of N-[4-[2-[(3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-3-pyridinyl]-2,2-difluoropropanamide (CID 162684142) is N-[4-[2-[(3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-3-pyridinyl]-2,2-difluoropropanamide.
What is the SMILES notation for N-[4-[2-[(3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-3-pyridinyl]-2,2-difluoropropanamide?
The canonical SMILES for N-[4-[2-[(3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-3-pyridinyl]-2,2-difluoropropanamide is CC(F)(F)C(=O)Nc1cnccc1-c1cnc([C@@H]2CCC3CC(c4c(-n5cnnn5)ccc(Cl)c4F)=CC(=O)N32)[nH]1.
What is the InChIKey of N-[4-[2-[(3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-3-pyridinyl]-2,2-difluoropropanamide?
The InChIKey is SFGVINOBUNVDBX-LGTGAQBVSA-N. The full InChI is InChI=1S/C26H21ClF3N9O2/c1-26(29,30)25(41)35-17-10-31-7-6-15(17)18-11-32-24(34-18)20-4-2-14-8-13(9-21(40)39(14)20)22-19(38-12-33-36-37-38)5-3-16(27)23(22)28/h3,5-7,9-12,14,20H,2,4,8H2,1H3,(H,32,34)(H,35,41)/t14?,20-/m0/s1.
What are the key properties of N-[4-[2-[(3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-3-pyridinyl]-2,2-difluoropropanamide?
N-[4-[2-[(3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-3-pyridinyl]-2,2-difluoropropanamide has a molecular weight of 583.96 g/mol, XLogP of 4.35, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[(3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-3-pyridinyl]-2,2-difluoropropanamide is sourced from PubChem (CID 162684142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).