4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[6-(1,2,3,4-tetrahydropyridin-5-yl)-2-pyridinyl]pyrrolidin-3-yl]benzamide

C29H26F4N4O4 — CID 169318973

IUPAC4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[6-(1,2,3,4-tetrahydropyridin-5-yl)-2-pyridinyl]pyrrolidin-3-yl]benzamide
SMILESCOc1cc(F)c([C@@H]2CN(c3cccc(C4=CNCCC4)n3)C(=O)[C@H]2NC(=O)c2ccc(OC(F)F)cc2)c(F)c1
InChIInChI=1S/C29H26F4N4O4/c1-40-19-12-21(30)25(22(31)13-19)20-15-37(24-6-2-5-23(35-24)17-4-3-11-34-14-17)28(39)26(20)36-27(38)16-7-9-18(10-8-16)41-29(32)33/h2,5-10,12-14,20,26,29,34H,3-4,11,15H2,1H3,(H,36,38)/t20-,26-/m0/s1
InChIKeyBBLDMEKSDMQVDO-FNZWTVRRSA-N
MW570.54 g/mol
LogP4.62
Rot. Bonds8

About 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[6-(1,2,3,4-tetrahydropyridin-5-yl)-2-pyridinyl]pyrrolidin-3-yl]benzamide

4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[6-(1,2,3,4-tetrahydropyridin-5-yl)-2-pyridinyl]pyrrolidin-3-yl]benzamide (PubChem CID 169318973) has the molecular formula C29H26F4N4O4 and a molecular weight of 570.54 g/mol. Its IUPAC name is 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[6-(1,2,3,4-tetrahydropyridin-5-yl)-2-pyridinyl]pyrrolidin-3-yl]benzamide.

Molecular Properties

Compound Name4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[6-(1,2,3,4-tetrahydropyridin-5-yl)-2-pyridinyl]pyrrolidin-3-yl]benzamide
PubChem CID169318973
Molecular FormulaC29H26F4N4O4
Molecular Weight570.54 g/mol
Exact Mass570.19
IUPAC Name4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[6-(1,2,3,4-tetrahydropyridin-5-yl)-2-pyridinyl]pyrrolidin-3-yl]benzamide
SMILESCOc1cc(F)c([C@@H]2CN(c3cccc(C4=CNCCC4)n3)C(=O)[C@H]2NC(=O)c2ccc(OC(F)F)cc2)c(F)c1
InChIInChI=1S/C29H26F4N4O4/c1-40-19-12-21(30)25(22(31)13-19)20-15-37(24-6-2-5-23(35-24)17-4-3-11-34-14-17)28(39)26(20)36-27(38)16-7-9-18(10-8-16)41-29(32)33/h2,5-10,12-14,20,26,29,34H,3-4,11,15H2,1H3,(H,36,38)/t20-,26-/m0/s1
InChIKeyBBLDMEKSDMQVDO-FNZWTVRRSA-N
XLogP4.62
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.54
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[6-(1,2,3,4-tetrahydropyridin-5-yl)-2-pyridinyl]pyrrolidin-3-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[6-(1,2,3,4-tetrahydropyridin-5-yl)-2-pyridinyl]pyrrolidin-3-yl]benzamide?
The IUPAC name of 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[6-(1,2,3,4-tetrahydropyridin-5-yl)-2-pyridinyl]pyrrolidin-3-yl]benzamide (CID 169318973) is 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[6-(1,2,3,4-tetrahydropyridin-5-yl)-2-pyridinyl]pyrrolidin-3-yl]benzamide.
What is the SMILES notation for 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[6-(1,2,3,4-tetrahydropyridin-5-yl)-2-pyridinyl]pyrrolidin-3-yl]benzamide?
The canonical SMILES for 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[6-(1,2,3,4-tetrahydropyridin-5-yl)-2-pyridinyl]pyrrolidin-3-yl]benzamide is COc1cc(F)c([C@@H]2CN(c3cccc(C4=CNCCC4)n3)C(=O)[C@H]2NC(=O)c2ccc(OC(F)F)cc2)c(F)c1.
What is the InChIKey of 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[6-(1,2,3,4-tetrahydropyridin-5-yl)-2-pyridinyl]pyrrolidin-3-yl]benzamide?
The InChIKey is BBLDMEKSDMQVDO-FNZWTVRRSA-N. The full InChI is InChI=1S/C29H26F4N4O4/c1-40-19-12-21(30)25(22(31)13-19)20-15-37(24-6-2-5-23(35-24)17-4-3-11-34-14-17)28(39)26(20)36-27(38)16-7-9-18(10-8-16)41-29(32)33/h2,5-10,12-14,20,26,29,34H,3-4,11,15H2,1H3,(H,36,38)/t20-,26-/m0/s1.
What are the key properties of 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[6-(1,2,3,4-tetrahydropyridin-5-yl)-2-pyridinyl]pyrrolidin-3-yl]benzamide?
4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[6-(1,2,3,4-tetrahydropyridin-5-yl)-2-pyridinyl]pyrrolidin-3-yl]benzamide has a molecular weight of 570.54 g/mol, XLogP of 4.62, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[6-(1,2,3,4-tetrahydropyridin-5-yl)-2-pyridinyl]pyrrolidin-3-yl]benzamide is sourced from PubChem (CID 169318973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).