N-[4-[2-[(3S,8aS)-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]-6-(trifluoromethyl)-3-pyridinyl]cyclopropanecarboxamide

C28H22ClF4N9O2 — CID 169082547

IUPACN-[4-[2-[(3S,8aS)-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]-6-(trifluoromethyl)-3-pyridinyl]cyclopropanecarboxamide
SMILESO=C(Nc1cnc(C(F)(F)F)cc1-c1cnc([C@@H]2CC[C@H]3CC(c4c(-n5cnnn5)ccc(Cl)c4F)=CC(=O)N32)[nH]1)C1CC1
InChIInChI=1S/C28H22ClF4N9O2/c29-17-4-6-20(41-12-36-39-40-41)24(25(17)30)14-7-15-3-5-21(42(15)23(43)8-14)26-35-11-18(37-26)16-9-22(28(31,32)33)34-10-19(16)38-27(44)13-1-2-13/h4,6,8-13,15,21H,1-3,5,7H2,(H,35,37)(H,38,44)/t15-,21-/m0/s1
InChIKeyLYPVCWJWDVTCFK-BTYIYWSLSA-N
MW627.99 g/mol
LogP5.13
Rot. Bonds6

About N-[4-[2-[(3S,8aS)-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]-6-(trifluoromethyl)-3-pyridinyl]cyclopropanecarboxamide

N-[4-[2-[(3S,8aS)-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]-6-(trifluoromethyl)-3-pyridinyl]cyclopropanecarboxamide (PubChem CID 169082547) has the molecular formula C28H22ClF4N9O2 and a molecular weight of 627.99 g/mol. Its IUPAC name is N-[4-[2-[(3S,8aS)-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]-6-(trifluoromethyl)-3-pyridinyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[2-[(3S,8aS)-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]-6-(trifluoromethyl)-3-pyridinyl]cyclopropanecarboxamide
PubChem CID169082547
Molecular FormulaC28H22ClF4N9O2
Molecular Weight627.99 g/mol
Exact Mass627.15
IUPAC NameN-[4-[2-[(3S,8aS)-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]-6-(trifluoromethyl)-3-pyridinyl]cyclopropanecarboxamide
SMILESO=C(Nc1cnc(C(F)(F)F)cc1-c1cnc([C@@H]2CC[C@H]3CC(c4c(-n5cnnn5)ccc(Cl)c4F)=CC(=O)N32)[nH]1)C1CC1
InChIInChI=1S/C28H22ClF4N9O2/c29-17-4-6-20(41-12-36-39-40-41)24(25(17)30)14-7-15-3-5-21(42(15)23(43)8-14)26-35-11-18(37-26)16-9-22(28(31,32)33)34-10-19(16)38-27(44)13-1-2-13/h4,6,8-13,15,21H,1-3,5,7H2,(H,35,37)(H,38,44)/t15-,21-/m0/s1
InChIKeyLYPVCWJWDVTCFK-BTYIYWSLSA-N
XLogP5.13
TPSA134.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.99
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[4-[2-[(3S,8aS)-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]-6-(trifluoromethyl)-3-pyridinyl]cyclopropanecarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(3S,8aS)-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]-6-(trifluoromethyl)-3-pyridinyl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[2-[(3S,8aS)-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]-6-(trifluoromethyl)-3-pyridinyl]cyclopropanecarboxamide (CID 169082547) is N-[4-[2-[(3S,8aS)-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]-6-(trifluoromethyl)-3-pyridinyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[2-[(3S,8aS)-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]-6-(trifluoromethyl)-3-pyridinyl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[2-[(3S,8aS)-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]-6-(trifluoromethyl)-3-pyridinyl]cyclopropanecarboxamide is O=C(Nc1cnc(C(F)(F)F)cc1-c1cnc([C@@H]2CC[C@H]3CC(c4c(-n5cnnn5)ccc(Cl)c4F)=CC(=O)N32)[nH]1)C1CC1.
What is the InChIKey of N-[4-[2-[(3S,8aS)-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]-6-(trifluoromethyl)-3-pyridinyl]cyclopropanecarboxamide?
The InChIKey is LYPVCWJWDVTCFK-BTYIYWSLSA-N. The full InChI is InChI=1S/C28H22ClF4N9O2/c29-17-4-6-20(41-12-36-39-40-41)24(25(17)30)14-7-15-3-5-21(42(15)23(43)8-14)26-35-11-18(37-26)16-9-22(28(31,32)33)34-10-19(16)38-27(44)13-1-2-13/h4,6,8-13,15,21H,1-3,5,7H2,(H,35,37)(H,38,44)/t15-,21-/m0/s1.
What are the key properties of N-[4-[2-[(3S,8aS)-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]-6-(trifluoromethyl)-3-pyridinyl]cyclopropanecarboxamide?
N-[4-[2-[(3S,8aS)-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]-6-(trifluoromethyl)-3-pyridinyl]cyclopropanecarboxamide has a molecular weight of 627.99 g/mol, XLogP of 5.13, 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,8aS)-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]-6-(trifluoromethyl)-3-pyridinyl]cyclopropanecarboxamide is sourced from PubChem (CID 169082547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).