(2R,4R)-1-N-(4-chlorophenyl)-2-N-[5-[(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-4-hydroxypyrrolidine-1,2-dicarboxamide

C30H29ClFN5O3 — CID 137359581

IUPAC(2R,4R)-1-N-(4-chlorophenyl)-2-N-[5-[(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-4-hydroxypyrrolidine-1,2-dicarboxamide
SMILESN#Cc1cccc(C(NCC2CC2)c2ccc(F)c(NC(=O)[C@H]3C[C@@H](O)CN3C(=O)Nc3ccc(Cl)cc3)c2)c1
InChIInChI=1S/C30H29ClFN5O3/c31-22-7-9-23(10-8-22)35-30(40)37-17-24(38)14-27(37)29(39)36-26-13-21(6-11-25(26)32)28(34-16-18-4-5-18)20-3-1-2-19(12-20)15-33/h1-3,6-13,18,24,27-28,34,38H,4-5,14,16-17H2,(H,35,40)(H,36,39)/t24-,27-,28?/m1/s1
InChIKeySQGKFOGUTRWMGA-GJSYQGSMSA-N
MW562.05 g/mol
LogP5.05
Rot. Bonds8

About (2R,4R)-1-N-(4-chlorophenyl)-2-N-[5-[(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-4-hydroxypyrrolidine-1,2-dicarboxamide

(2R,4R)-1-N-(4-chlorophenyl)-2-N-[5-[(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-4-hydroxypyrrolidine-1,2-dicarboxamide (PubChem CID 137359581) has the molecular formula C30H29ClFN5O3 and a molecular weight of 562.05 g/mol. Its IUPAC name is (2R,4R)-1-N-(4-chlorophenyl)-2-N-[5-[(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-4-hydroxypyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name(2R,4R)-1-N-(4-chlorophenyl)-2-N-[5-[(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-4-hydroxypyrrolidine-1,2-dicarboxamide
PubChem CID137359581
Molecular FormulaC30H29ClFN5O3
Molecular Weight562.05 g/mol
Exact Mass561.19
IUPAC Name(2R,4R)-1-N-(4-chlorophenyl)-2-N-[5-[(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-4-hydroxypyrrolidine-1,2-dicarboxamide
SMILESN#Cc1cccc(C(NCC2CC2)c2ccc(F)c(NC(=O)[C@H]3C[C@@H](O)CN3C(=O)Nc3ccc(Cl)cc3)c2)c1
InChIInChI=1S/C30H29ClFN5O3/c31-22-7-9-23(10-8-22)35-30(40)37-17-24(38)14-27(37)29(39)36-26-13-21(6-11-25(26)32)28(34-16-18-4-5-18)20-3-1-2-19(12-20)15-33/h1-3,6-13,18,24,27-28,34,38H,4-5,14,16-17H2,(H,35,40)(H,36,39)/t24-,27-,28?/m1/s1
InChIKeySQGKFOGUTRWMGA-GJSYQGSMSA-N
XLogP5.05
TPSA117.49 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.05
LogP ≤ 55.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,4S)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(4-chlorophenyl)-4-hydroxypyrrolidine-1,2-dicarboxamide
CID 137359482
(2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(4-fluorophenyl)-4-hydroxypyrrolidine-1,2-dicarboxamide
CID 137359547
(2R,4R)-2-N-[5-[1-(tert-butylsulfonylamino)-1-(4-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(4-chlorophenyl)-4-hydroxypyrrolidine-1,2-dicarboxamide
CID 175726318
(2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(4-cyanophenyl)-4-methoxypyrrolidine-1,2-dicarboxamide
CID 137359523
[(3R)-5-[[5-[1-[[(R)-tert-butylsulfinyl]amino]-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]carbamoyl]-1-[(4-chlorophenyl)carbamoyl]pyrrolidin-3-yl] methanesulfonate
CID 170692413
N-[5-[(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]formamide;ethane;pyrrolidine
CID 145286606
N-[5-[(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-1-(3-formamidophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 175579698
(2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(4-aminophenyl)-4-hydroxypyrrolidine-1,2-dicarboxamide;(2R,4R)-1-N-(4-aminophenyl)-2-N-[5-[1-[[(R)-tert-butylsulfinyl]amino]-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxypyrrolidine-1,2-dicarboxamide;(2R,4R)-2-N-[5-[1-[[(R)-tert-butylsulfinyl]amino]-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxy-1-N-(4-nitrophenyl)pyrrolidine-1,2-dicarboxamide;molecular hydrogen;hydrochloride
CID 158216064
N-[5-[(4-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]formamide
CID 144916408
1-[(4-chlorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 43185753
(2R,4R)-1-N-(4-chlorophenyl)-4-hydroxy-2-N-[4-(2-methoxyphenyl)phenyl]pyrrolidine-1,2-dicarboxamide
CID 59768199
(2S,4R)-N-[(4-chlorophenyl)methyl]-1-[(3-cyanophenyl)-hydroxymethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 146357934

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-1-N-(4-chlorophenyl)-2-N-[5-[(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-4-hydroxypyrrolidine-1,2-dicarboxamide?
The IUPAC name of (2R,4R)-1-N-(4-chlorophenyl)-2-N-[5-[(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-4-hydroxypyrrolidine-1,2-dicarboxamide (CID 137359581) is (2R,4R)-1-N-(4-chlorophenyl)-2-N-[5-[(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-4-hydroxypyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for (2R,4R)-1-N-(4-chlorophenyl)-2-N-[5-[(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-4-hydroxypyrrolidine-1,2-dicarboxamide?
The canonical SMILES for (2R,4R)-1-N-(4-chlorophenyl)-2-N-[5-[(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-4-hydroxypyrrolidine-1,2-dicarboxamide is N#Cc1cccc(C(NCC2CC2)c2ccc(F)c(NC(=O)[C@H]3C[C@@H](O)CN3C(=O)Nc3ccc(Cl)cc3)c2)c1.
What is the InChIKey of (2R,4R)-1-N-(4-chlorophenyl)-2-N-[5-[(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-4-hydroxypyrrolidine-1,2-dicarboxamide?
The InChIKey is SQGKFOGUTRWMGA-GJSYQGSMSA-N. The full InChI is InChI=1S/C30H29ClFN5O3/c31-22-7-9-23(10-8-22)35-30(40)37-17-24(38)14-27(37)29(39)36-26-13-21(6-11-25(26)32)28(34-16-18-4-5-18)20-3-1-2-19(12-20)15-33/h1-3,6-13,18,24,27-28,34,38H,4-5,14,16-17H2,(H,35,40)(H,36,39)/t24-,27-,28?/m1/s1.
What are the key properties of (2R,4R)-1-N-(4-chlorophenyl)-2-N-[5-[(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-4-hydroxypyrrolidine-1,2-dicarboxamide?
(2R,4R)-1-N-(4-chlorophenyl)-2-N-[5-[(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-4-hydroxypyrrolidine-1,2-dicarboxamide has a molecular weight of 562.05 g/mol, XLogP of 5.05, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-1-N-(4-chlorophenyl)-2-N-[5-[(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-4-hydroxypyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 137359581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).