(2S,4S)-N-[9,9-difluoro-7-[4-[2-[(2S,4S)-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]fluoren-2-yl]-4-fluoropyrrolidine-2-carboxamide

C31H27F4N5O — CID 129126055

IUPAC(2S,4S)-N-[9,9-difluoro-7-[4-[2-[(2S,4S)-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]fluoren-2-yl]-4-fluoropyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc2c(c1)C(F)(F)c1cc(-c3ccc(-c4cnc([C@@H]5C[C@H](F)CN5)[nH]4)cc3)ccc1-2)[C@@H]1C[C@H](F)CN1
InChIInChI=1S/C31H27F4N5O/c32-19-10-26(36-13-19)29-38-15-28(40-29)17-3-1-16(2-4-17)18-5-7-22-23-8-6-21(12-25(23)31(34,35)24(22)9-18)39-30(41)27-11-20(33)14-37-27/h1-9,12,15,19-20,26-27,36-37H,10-11,13-14H2,(H,38,40)(H,39,41)/t19-,20-,26-,27-/m0/s1
InChIKeyNJVRFNFFKKCLMX-GQHLQYEBSA-N
MW561.58 g/mol
LogP5.88
Rot. Bonds5

About (2S,4S)-N-[9,9-difluoro-7-[4-[2-[(2S,4S)-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]fluoren-2-yl]-4-fluoropyrrolidine-2-carboxamide

(2S,4S)-N-[9,9-difluoro-7-[4-[2-[(2S,4S)-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]fluoren-2-yl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 129126055) has the molecular formula C31H27F4N5O and a molecular weight of 561.58 g/mol. Its IUPAC name is (2S,4S)-N-[9,9-difluoro-7-[4-[2-[(2S,4S)-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]fluoren-2-yl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-[9,9-difluoro-7-[4-[2-[(2S,4S)-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]fluoren-2-yl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID129126055
Molecular FormulaC31H27F4N5O
Molecular Weight561.58 g/mol
Exact Mass561.22
IUPAC Name(2S,4S)-N-[9,9-difluoro-7-[4-[2-[(2S,4S)-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]fluoren-2-yl]-4-fluoropyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc2c(c1)C(F)(F)c1cc(-c3ccc(-c4cnc([C@@H]5C[C@H](F)CN5)[nH]4)cc3)ccc1-2)[C@@H]1C[C@H](F)CN1
InChIInChI=1S/C31H27F4N5O/c32-19-10-26(36-13-19)29-38-15-28(40-29)17-3-1-16(2-4-17)18-5-7-22-23-8-6-21(12-25(23)31(34,35)24(22)9-18)39-30(41)27-11-20(33)14-37-27/h1-9,12,15,19-20,26-27,36-37H,10-11,13-14H2,(H,38,40)(H,39,41)/t19-,20-,26-,27-/m0/s1
InChIKeyNJVRFNFFKKCLMX-GQHLQYEBSA-N
XLogP5.88
TPSA81.84 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.58
LogP ≤ 55.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (2S,4S)-N-[9,9-difluoro-7-[4-[2-[(2S,4S)-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]fluoren-2-yl]-4-fluoropyrrolidine-2-carboxamide with MolForge

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Related Compounds

5-(3-chlorophenyl)-2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-1H-imidazole
CID 118324161
(2S,4R)-4-fluoro-N-(2-methyl-4-pyridinyl)pyrrolidine-2-carboxamide
CID 126623254
(2S,3aS,7aS)-N-[7-[2-[(2S)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-3H-benzimidazol-5-yl]-9,9-difluorofluoren-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 129125978
(3R,5S)-5-[5-[4-[4-[2-[(2S,4R)-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-3-ol
CID 59669031
2-[(2S)-4,4-difluoropyrrolidin-2-yl]-5-[4-[4-[2-[(2S)-4,4-difluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole
CID 59669089
2-[(2S)-pyrrolidin-2-yl]-5-[9,9,10,10-tetrafluoro-7-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenanthren-2-yl]-1H-imidazole
CID 118220423
2-pyrrolidin-2-yl-5-[9,9,10,10-tetrafluoro-7-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenanthren-2-yl]-1H-imidazole
CID 144878023
2-bromo-6-[2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]pyridine;hydrochloride
CID 126623215
N-(6-cyclopropyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
CID 175776752
4-fluoro-N-[6-(2-methoxyphenyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide
CID 59509099
(2S)-N-[4-[1-(4-fluorophenyl)-5-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]pyrrolidin-2-yl]phenyl]pyrrolidine-2-carboxamide
CID 68784734
6-[[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]amino]naphthalene-1-sulfonic acid;hydrochloride
CID 126623819

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-[9,9-difluoro-7-[4-[2-[(2S,4S)-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]fluoren-2-yl]-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-N-[9,9-difluoro-7-[4-[2-[(2S,4S)-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]fluoren-2-yl]-4-fluoropyrrolidine-2-carboxamide (CID 129126055) is (2S,4S)-N-[9,9-difluoro-7-[4-[2-[(2S,4S)-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]fluoren-2-yl]-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-N-[9,9-difluoro-7-[4-[2-[(2S,4S)-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]fluoren-2-yl]-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-N-[9,9-difluoro-7-[4-[2-[(2S,4S)-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]fluoren-2-yl]-4-fluoropyrrolidine-2-carboxamide is O=C(Nc1ccc2c(c1)C(F)(F)c1cc(-c3ccc(-c4cnc([C@@H]5C[C@H](F)CN5)[nH]4)cc3)ccc1-2)[C@@H]1C[C@H](F)CN1.
What is the InChIKey of (2S,4S)-N-[9,9-difluoro-7-[4-[2-[(2S,4S)-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]fluoren-2-yl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is NJVRFNFFKKCLMX-GQHLQYEBSA-N. The full InChI is InChI=1S/C31H27F4N5O/c32-19-10-26(36-13-19)29-38-15-28(40-29)17-3-1-16(2-4-17)18-5-7-22-23-8-6-21(12-25(23)31(34,35)24(22)9-18)39-30(41)27-11-20(33)14-37-27/h1-9,12,15,19-20,26-27,36-37H,10-11,13-14H2,(H,38,40)(H,39,41)/t19-,20-,26-,27-/m0/s1.
What are the key properties of (2S,4S)-N-[9,9-difluoro-7-[4-[2-[(2S,4S)-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]fluoren-2-yl]-4-fluoropyrrolidine-2-carboxamide?
(2S,4S)-N-[9,9-difluoro-7-[4-[2-[(2S,4S)-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]fluoren-2-yl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 561.58 g/mol, XLogP of 5.88, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-[9,9-difluoro-7-[4-[2-[(2S,4S)-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]fluoren-2-yl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 129126055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).