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

C31H33F4N5O4 — CID 162437541

IUPAC4-(difluoromethoxy)-N-[(3R,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]-2-pyridinyl]pyrrolidin-3-yl]benzamide
SMILESCOc1cc(F)c([C@@H]2CN(c3cccc(N4C[C@@H](C)N(C)[C@@H](C)C4)n3)C(=O)[C@@H]2NC(=O)c2ccc(OC(F)F)cc2)c(F)c1
InChIInChI=1S/C31H33F4N5O4/c1-17-14-39(15-18(2)38(17)3)25-6-5-7-26(36-25)40-16-22(27-23(32)12-21(43-4)13-24(27)33)28(30(40)42)37-29(41)19-8-10-20(11-9-19)44-31(34)35/h5-13,17-18,22,28,31H,14-16H2,1-4H3,(H,37,41)/t17-,18+,22-,28+/m0/s1
InChIKeyIHXVSMQZRPSZIR-STNQLSKHSA-N
MW615.63 g/mol
LogP4.43
Rot. Bonds8

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

4-(difluoromethoxy)-N-[(3R,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]-2-pyridinyl]pyrrolidin-3-yl]benzamide (PubChem CID 162437541) has the molecular formula C31H33F4N5O4 and a molecular weight of 615.63 g/mol. Its IUPAC name is 4-(difluoromethoxy)-N-[(3R,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]-2-pyridinyl]pyrrolidin-3-yl]benzamide.

Molecular Properties

Compound Name4-(difluoromethoxy)-N-[(3R,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]-2-pyridinyl]pyrrolidin-3-yl]benzamide
PubChem CID162437541
Molecular FormulaC31H33F4N5O4
Molecular Weight615.63 g/mol
Exact Mass615.25
IUPAC Name4-(difluoromethoxy)-N-[(3R,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]-2-pyridinyl]pyrrolidin-3-yl]benzamide
SMILESCOc1cc(F)c([C@@H]2CN(c3cccc(N4C[C@@H](C)N(C)[C@@H](C)C4)n3)C(=O)[C@@H]2NC(=O)c2ccc(OC(F)F)cc2)c(F)c1
InChIInChI=1S/C31H33F4N5O4/c1-17-14-39(15-18(2)38(17)3)25-6-5-7-26(36-25)40-16-22(27-23(32)12-21(43-4)13-24(27)33)28(30(40)42)37-29(41)19-8-10-20(11-9-19)44-31(34)35/h5-13,17-18,22,28,31H,14-16H2,1-4H3,(H,37,41)/t17-,18+,22-,28+/m0/s1
InChIKeyIHXVSMQZRPSZIR-STNQLSKHSA-N
XLogP4.43
TPSA87.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.63
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-(difluoromethoxy)-N-[(3R,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[6-[(3S,5R)-3,4,5-trimethylpiperazin-1-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-[(3R,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]-2-pyridinyl]pyrrolidin-3-yl]benzamide?
The IUPAC name of 4-(difluoromethoxy)-N-[(3R,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]-2-pyridinyl]pyrrolidin-3-yl]benzamide (CID 162437541) is 4-(difluoromethoxy)-N-[(3R,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]-2-pyridinyl]pyrrolidin-3-yl]benzamide.
What is the SMILES notation for 4-(difluoromethoxy)-N-[(3R,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]-2-pyridinyl]pyrrolidin-3-yl]benzamide?
The canonical SMILES for 4-(difluoromethoxy)-N-[(3R,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]-2-pyridinyl]pyrrolidin-3-yl]benzamide is COc1cc(F)c([C@@H]2CN(c3cccc(N4C[C@@H](C)N(C)[C@@H](C)C4)n3)C(=O)[C@@H]2NC(=O)c2ccc(OC(F)F)cc2)c(F)c1.
What is the InChIKey of 4-(difluoromethoxy)-N-[(3R,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]-2-pyridinyl]pyrrolidin-3-yl]benzamide?
The InChIKey is IHXVSMQZRPSZIR-STNQLSKHSA-N. The full InChI is InChI=1S/C31H33F4N5O4/c1-17-14-39(15-18(2)38(17)3)25-6-5-7-26(36-25)40-16-22(27-23(32)12-21(43-4)13-24(27)33)28(30(40)42)37-29(41)19-8-10-20(11-9-19)44-31(34)35/h5-13,17-18,22,28,31H,14-16H2,1-4H3,(H,37,41)/t17-,18+,22-,28+/m0/s1.
What are the key properties of 4-(difluoromethoxy)-N-[(3R,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]-2-pyridinyl]pyrrolidin-3-yl]benzamide?
4-(difluoromethoxy)-N-[(3R,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]-2-pyridinyl]pyrrolidin-3-yl]benzamide has a molecular weight of 615.63 g/mol, XLogP of 4.43, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-N-[(3R,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]-2-pyridinyl]pyrrolidin-3-yl]benzamide is sourced from PubChem (CID 162437541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).