(5S)-N-[1-(cyclopropylmethyl)piperidin-4-yl]-3-(2,5-difluorophenyl)-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide

C28H33F2N3O2 — CID 24905864

IUPAC(5S)-N-[1-(cyclopropylmethyl)piperidin-4-yl]-3-(2,5-difluorophenyl)-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide
SMILESCN(C(=O)N1CC(c2cc(F)ccc2F)=C[C@@]1(CO)c1ccccc1)C1CCN(CC2CC2)CC1
InChIInChI=1S/C28H33F2N3O2/c1-31(24-11-13-32(14-12-24)17-20-7-8-20)27(35)33-18-21(25-15-23(29)9-10-26(25)30)16-28(33,19-34)22-5-3-2-4-6-22/h2-6,9-10,15-16,20,24,34H,7-8,11-14,17-19H2,1H3/t28-/m1/s1
InChIKeyJPYPBPFTTBKSFS-MUUNZHRXSA-N
MW481.59 g/mol
LogP4.48
Rot. Bonds6

About (5S)-N-[1-(cyclopropylmethyl)piperidin-4-yl]-3-(2,5-difluorophenyl)-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide

(5S)-N-[1-(cyclopropylmethyl)piperidin-4-yl]-3-(2,5-difluorophenyl)-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide (PubChem CID 24905864) has the molecular formula C28H33F2N3O2 and a molecular weight of 481.59 g/mol. Its IUPAC name is (5S)-N-[1-(cyclopropylmethyl)piperidin-4-yl]-3-(2,5-difluorophenyl)-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide.

Molecular Properties

Compound Name(5S)-N-[1-(cyclopropylmethyl)piperidin-4-yl]-3-(2,5-difluorophenyl)-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide
PubChem CID24905864
Molecular FormulaC28H33F2N3O2
Molecular Weight481.59 g/mol
Exact Mass481.25
IUPAC Name(5S)-N-[1-(cyclopropylmethyl)piperidin-4-yl]-3-(2,5-difluorophenyl)-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide
SMILESCN(C(=O)N1CC(c2cc(F)ccc2F)=C[C@@]1(CO)c1ccccc1)C1CCN(CC2CC2)CC1
InChIInChI=1S/C28H33F2N3O2/c1-31(24-11-13-32(14-12-24)17-20-7-8-20)27(35)33-18-21(25-15-23(29)9-10-26(25)30)16-28(33,19-34)22-5-3-2-4-6-22/h2-6,9-10,15-16,20,24,34H,7-8,11-14,17-19H2,1H3/t28-/m1/s1
InChIKeyJPYPBPFTTBKSFS-MUUNZHRXSA-N
XLogP4.48
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.59
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

MK-0731
CID 11655511
(4R,5S,6R)-4-benzyl-1,3-bis(cyclopropylmethyl)-5-hydroxy-6-(1-hydroxy-2-phenylethyl)-1,3-diazinan-2-one
CID 5327561
(4R,5S,6S)-4-benzyl-1,3-bis(cyclopropylmethyl)-6-(1-fluoro-2-phenylethyl)-5-hydroxy-1,3-diazinan-2-one
CID 5327616
(2S)-4-(2,5-Difluorophenyl)-N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-2-(hydroxymethyl)-N-methyl-2-phenyl-2,5-dihydro-1H-pyrrole-1-carboxamide
CID 11442529
(2S)-4-(2,5-Difluorophenyl)-N-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]-2-(hydroxymethyl)-N-methyl-2-phenyl-2,5-dihydro-1H-pyrrole-1-carboxamide
CID 11655513
(2S)-4-(2,5-Difluorophenyl)-2-(hydroxymethyl)-N-methyl-N-(1-methylpiperidin-4-yl)-2-phenyl-2,5-dihydro-1H-pyrrole-1-carboxamide
CID 24905911
(2S)-4-(2,5-difluorophenyl)-N-(1-(2-fluoroethyl)piperidin-4-yl)-2-(hydroxymethyl)-N-methyl-2-phenyl-2,5-dihydro-1H-pyrrole-1-carboxamide
CID 24905913
(2S)-N-(1-cyclopropylpiperidin-4-yl)-4-(2,5-difluorophenyl)-2-(hydroxymethyl)-N-methyl-2-phenyl-2,5-dihydro-1H-pyrrole-1-carboxamide
CID 24905914
(5S)-3-(2,5-difluorophenyl)-5-(hydroxymethyl)-N,N-dimethyl-5-phenyl-2H-pyrrole-1-carboxamide
CID 44568311
(2S)-4-(2,5-Difluorophenyl)-N-[(3R,4R)-3-fluoro-1-methylpiperidin-4-yl]-2-(hydroxymethyl)-N-methyl-2-phenyl-2,5-dihydro-1H-pyrrole-1-carboxamide
CID 44568371
(5S)-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-(2,5-difluorophenyl)-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide
CID 24905865
(5S)-3-(2,5-difluorophenyl)-5-(hydroxymethyl)-N-methyl-5-phenyl-N-piperidin-4-yl-2H-pyrrole-1-carboxamide
CID 24905912

Frequently Asked Questions

What is the IUPAC name of (5S)-N-[1-(cyclopropylmethyl)piperidin-4-yl]-3-(2,5-difluorophenyl)-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide?
The IUPAC name of (5S)-N-[1-(cyclopropylmethyl)piperidin-4-yl]-3-(2,5-difluorophenyl)-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide (CID 24905864) is (5S)-N-[1-(cyclopropylmethyl)piperidin-4-yl]-3-(2,5-difluorophenyl)-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide.
What is the SMILES notation for (5S)-N-[1-(cyclopropylmethyl)piperidin-4-yl]-3-(2,5-difluorophenyl)-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide?
The canonical SMILES for (5S)-N-[1-(cyclopropylmethyl)piperidin-4-yl]-3-(2,5-difluorophenyl)-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide is CN(C(=O)N1CC(c2cc(F)ccc2F)=C[C@@]1(CO)c1ccccc1)C1CCN(CC2CC2)CC1.
What is the InChIKey of (5S)-N-[1-(cyclopropylmethyl)piperidin-4-yl]-3-(2,5-difluorophenyl)-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide?
The InChIKey is JPYPBPFTTBKSFS-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H33F2N3O2/c1-31(24-11-13-32(14-12-24)17-20-7-8-20)27(35)33-18-21(25-15-23(29)9-10-26(25)30)16-28(33,19-34)22-5-3-2-4-6-22/h2-6,9-10,15-16,20,24,34H,7-8,11-14,17-19H2,1H3/t28-/m1/s1.
What are the key properties of (5S)-N-[1-(cyclopropylmethyl)piperidin-4-yl]-3-(2,5-difluorophenyl)-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide?
(5S)-N-[1-(cyclopropylmethyl)piperidin-4-yl]-3-(2,5-difluorophenyl)-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide has a molecular weight of 481.59 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-[1-(cyclopropylmethyl)piperidin-4-yl]-3-(2,5-difluorophenyl)-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide is sourced from PubChem (CID 24905864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).