(2R,4R)-N-[5-[1-amino-1-(4H-azepin-5-yl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxy-4-(trifluoromethyl)pyrrolidine-2-carboxamide

C24H28F4N4O2 — CID 167135634

IUPAC(2R,4R)-N-[5-[1-amino-1-(4H-azepin-5-yl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxy-4-(trifluoromethyl)pyrrolidine-2-carboxamide
SMILESNC(CCC1CC1)(C1=CC=NC=CC1)c1ccc(F)c(NC(=O)[C@H]2C[C@](O)(C(F)(F)F)CN2)c1
InChIInChI=1S/C24H28F4N4O2/c25-18-6-5-17(23(29,9-7-15-3-4-15)16-2-1-10-30-11-8-16)12-19(18)32-21(33)20-13-22(34,14-31-20)24(26,27)28/h1,5-6,8,10-12,15,20,31,34H,2-4,7,9,13-14,29H2,(H,32,33)/t20-,22-,23?/m1/s1
InChIKeyXBBHHAOHIRCRDJ-OPSDPNGSSA-N
MW480.51 g/mol
LogP3.68
Rot. Bonds7

About (2R,4R)-N-[5-[1-amino-1-(4H-azepin-5-yl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxy-4-(trifluoromethyl)pyrrolidine-2-carboxamide

(2R,4R)-N-[5-[1-amino-1-(4H-azepin-5-yl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxy-4-(trifluoromethyl)pyrrolidine-2-carboxamide (PubChem CID 167135634) has the molecular formula C24H28F4N4O2 and a molecular weight of 480.51 g/mol. Its IUPAC name is (2R,4R)-N-[5-[1-amino-1-(4H-azepin-5-yl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxy-4-(trifluoromethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4R)-N-[5-[1-amino-1-(4H-azepin-5-yl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxy-4-(trifluoromethyl)pyrrolidine-2-carboxamide
PubChem CID167135634
Molecular FormulaC24H28F4N4O2
Molecular Weight480.51 g/mol
Exact Mass480.21
IUPAC Name(2R,4R)-N-[5-[1-amino-1-(4H-azepin-5-yl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxy-4-(trifluoromethyl)pyrrolidine-2-carboxamide
SMILESNC(CCC1CC1)(C1=CC=NC=CC1)c1ccc(F)c(NC(=O)[C@H]2C[C@](O)(C(F)(F)F)CN2)c1
InChIInChI=1S/C24H28F4N4O2/c25-18-6-5-17(23(29,9-7-15-3-4-15)16-2-1-10-30-11-8-16)12-19(18)32-21(33)20-13-22(34,14-31-20)24(26,27)28/h1,5-6,8,10-12,15,20,31,34H,2-4,7,9,13-14,29H2,(H,32,33)/t20-,22-,23?/m1/s1
InChIKeyXBBHHAOHIRCRDJ-OPSDPNGSSA-N
XLogP3.68
TPSA99.74 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.51
LogP ≤ 53.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,5R)-N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 155284235
(2R,4S)-N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-1-[2-(5-chloro-2-pyridinyl)-2-hydroxyacetyl]-4-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidine-2-carboxamide
CID 164714287
butyl (2R,4R)-2-[[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]carbamoyl]-4-methylpyrrolidine-1-carboxylate
CID 159360978
(2R,4S)-2-N-[5-[1-amino-1-(3H-azepin-2-yl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(5-chloro-2-pyridinyl)-4-hydroxy-4-phenylpyrrolidine-1,2-dicarboxamide
CID 145286771
N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-2-(1-aminoisoquinolin-7-yl)-5-(trifluoromethyl)-3,4-dihydropyrazole-3-carboxamide
CID 162618321
(2R,4R)-2-N-[5-[1-amino-1-(3H-azepin-2-yl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(5-chloro-2-pyridinyl)-4-methoxypyrrolidine-1,2-dicarboxamide
CID 166835454
(2S)-N-[2-fluoro-5-(trifluoromethyl)phenyl]piperidine-2-carboxamide
CID 103808490
(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
trans-(2S,4R)-2-N-[5-[1-amino-3-cyclopropyl-1-(2-methyl-4-pyridinyl)propyl]-2-fluorophenyl]-1-N-(5-chloro-2-pyridinyl)-4-methoxycyclopentane-1,2-dicarboxamide
CID 146383515
(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
N-[5-(1-amino-3-cyclopropyl-1-phenylpropyl)-2-fluorophenyl]-1-(1-aminoisoquinolin-7-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 118356059
(2R,4R)-2-N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-1-N-(4-chlorophenyl)-4-methoxypyrrolidine-1,2-dicarboxamide
CID 137359598

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-N-[5-[1-amino-1-(4H-azepin-5-yl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxy-4-(trifluoromethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2R,4R)-N-[5-[1-amino-1-(4H-azepin-5-yl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxy-4-(trifluoromethyl)pyrrolidine-2-carboxamide (CID 167135634) is (2R,4R)-N-[5-[1-amino-1-(4H-azepin-5-yl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxy-4-(trifluoromethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,4R)-N-[5-[1-amino-1-(4H-azepin-5-yl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxy-4-(trifluoromethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2R,4R)-N-[5-[1-amino-1-(4H-azepin-5-yl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxy-4-(trifluoromethyl)pyrrolidine-2-carboxamide is NC(CCC1CC1)(C1=CC=NC=CC1)c1ccc(F)c(NC(=O)[C@H]2C[C@](O)(C(F)(F)F)CN2)c1.
What is the InChIKey of (2R,4R)-N-[5-[1-amino-1-(4H-azepin-5-yl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxy-4-(trifluoromethyl)pyrrolidine-2-carboxamide?
The InChIKey is XBBHHAOHIRCRDJ-OPSDPNGSSA-N. The full InChI is InChI=1S/C24H28F4N4O2/c25-18-6-5-17(23(29,9-7-15-3-4-15)16-2-1-10-30-11-8-16)12-19(18)32-21(33)20-13-22(34,14-31-20)24(26,27)28/h1,5-6,8,10-12,15,20,31,34H,2-4,7,9,13-14,29H2,(H,32,33)/t20-,22-,23?/m1/s1.
What are the key properties of (2R,4R)-N-[5-[1-amino-1-(4H-azepin-5-yl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxy-4-(trifluoromethyl)pyrrolidine-2-carboxamide?
(2R,4R)-N-[5-[1-amino-1-(4H-azepin-5-yl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxy-4-(trifluoromethyl)pyrrolidine-2-carboxamide has a molecular weight of 480.51 g/mol, XLogP of 3.68, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-N-[5-[1-amino-1-(4H-azepin-5-yl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxy-4-(trifluoromethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 167135634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).