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

C34H37F4N5O4 — CID 169318951

IUPACN-[(3S,4R)-1-[3-cyclopropyl-6-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]-2-pyridinyl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-4-(difluoromethoxy)benzamide
SMILESCOc1cc(F)c([C@@H]2CN(c3nc(N4C[C@@H](C)N(C)[C@@H](C)C4)ccc3C3CC3)C(=O)[C@H]2NC(=O)c2ccc(OC(F)F)cc2)c(F)c1
InChIInChI=1S/C34H37F4N5O4/c1-18-15-42(16-19(2)41(18)3)28-12-11-24(20-5-6-20)31(39-28)43-17-25(29-26(35)13-23(46-4)14-27(29)36)30(33(43)45)40-32(44)21-7-9-22(10-8-21)47-34(37)38/h7-14,18-20,25,30,34H,5-6,15-17H2,1-4H3,(H,40,44)/t18-,19+,25-,30-/m0/s1
InChIKeyLNCCHVNNFATXBD-ZMHQKJSMSA-N
MW655.69 g/mol
LogP5.30
Rot. Bonds9

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

N-[(3S,4R)-1-[3-cyclopropyl-6-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]-2-pyridinyl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-4-(difluoromethoxy)benzamide (PubChem CID 169318951) has the molecular formula C34H37F4N5O4 and a molecular weight of 655.69 g/mol. Its IUPAC name is N-[(3S,4R)-1-[3-cyclopropyl-6-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]-2-pyridinyl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-4-(difluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[(3S,4R)-1-[3-cyclopropyl-6-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]-2-pyridinyl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-4-(difluoromethoxy)benzamide
PubChem CID169318951
Molecular FormulaC34H37F4N5O4
Molecular Weight655.69 g/mol
Exact Mass655.28
IUPAC NameN-[(3S,4R)-1-[3-cyclopropyl-6-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]-2-pyridinyl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-4-(difluoromethoxy)benzamide
SMILESCOc1cc(F)c([C@@H]2CN(c3nc(N4C[C@@H](C)N(C)[C@@H](C)C4)ccc3C3CC3)C(=O)[C@H]2NC(=O)c2ccc(OC(F)F)cc2)c(F)c1
InChIInChI=1S/C34H37F4N5O4/c1-18-15-42(16-19(2)41(18)3)28-12-11-24(20-5-6-20)31(39-28)43-17-25(29-26(35)13-23(46-4)14-27(29)36)30(33(43)45)40-32(44)21-7-9-22(10-8-21)47-34(37)38/h7-14,18-20,25,30,34H,5-6,15-17H2,1-4H3,(H,40,44)/t18-,19+,25-,30-/m0/s1
InChIKeyLNCCHVNNFATXBD-ZMHQKJSMSA-N
XLogP5.30
TPSA87.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.69
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-[3-cyclopropyl-6-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]-2-pyridinyl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-4-(difluoromethoxy)benzamide?
The IUPAC name of N-[(3S,4R)-1-[3-cyclopropyl-6-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]-2-pyridinyl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-4-(difluoromethoxy)benzamide (CID 169318951) is N-[(3S,4R)-1-[3-cyclopropyl-6-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]-2-pyridinyl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-4-(difluoromethoxy)benzamide.
What is the SMILES notation for N-[(3S,4R)-1-[3-cyclopropyl-6-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]-2-pyridinyl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-4-(difluoromethoxy)benzamide?
The canonical SMILES for N-[(3S,4R)-1-[3-cyclopropyl-6-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]-2-pyridinyl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-4-(difluoromethoxy)benzamide is COc1cc(F)c([C@@H]2CN(c3nc(N4C[C@@H](C)N(C)[C@@H](C)C4)ccc3C3CC3)C(=O)[C@H]2NC(=O)c2ccc(OC(F)F)cc2)c(F)c1.
What is the InChIKey of N-[(3S,4R)-1-[3-cyclopropyl-6-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]-2-pyridinyl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-4-(difluoromethoxy)benzamide?
The InChIKey is LNCCHVNNFATXBD-ZMHQKJSMSA-N. The full InChI is InChI=1S/C34H37F4N5O4/c1-18-15-42(16-19(2)41(18)3)28-12-11-24(20-5-6-20)31(39-28)43-17-25(29-26(35)13-23(46-4)14-27(29)36)30(33(43)45)40-32(44)21-7-9-22(10-8-21)47-34(37)38/h7-14,18-20,25,30,34H,5-6,15-17H2,1-4H3,(H,40,44)/t18-,19+,25-,30-/m0/s1.
What are the key properties of N-[(3S,4R)-1-[3-cyclopropyl-6-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]-2-pyridinyl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-4-(difluoromethoxy)benzamide?
N-[(3S,4R)-1-[3-cyclopropyl-6-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]-2-pyridinyl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-4-(difluoromethoxy)benzamide has a molecular weight of 655.69 g/mol, XLogP of 5.30, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-1-[3-cyclopropyl-6-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]-2-pyridinyl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-4-(difluoromethoxy)benzamide is sourced from PubChem (CID 169318951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).