(2R,4R)-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-methoxypyrrolidine-2-carboxamide

C25H29FN4O2 — CID 145286656

IUPAC(2R,4R)-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-methoxypyrrolidine-2-carboxamide
SMILESCO[C@H]1CN[C@@H](C(=O)Nc2cc(C(N)(CCC3CC3)c3cccc(C#N)c3)ccc2F)C1
InChIInChI=1S/C25H29FN4O2/c1-32-20-13-23(29-15-20)24(31)30-22-12-19(7-8-21(22)26)25(28,10-9-16-5-6-16)18-4-2-3-17(11-18)14-27/h2-4,7-8,11-12,16,20,23,29H,5-6,9-10,13,15,28H2,1H3,(H,30,31)/t20-,23-,25?/m1/s1
InChIKeyCAQXGFZHMJHFQS-IIMRKJFHSA-N
MW436.53 g/mol
LogP3.41
Rot. Bonds8

About (2R,4R)-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-methoxypyrrolidine-2-carboxamide

(2R,4R)-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-methoxypyrrolidine-2-carboxamide (PubChem CID 145286656) has the molecular formula C25H29FN4O2 and a molecular weight of 436.53 g/mol. Its IUPAC name is (2R,4R)-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-methoxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4R)-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-methoxypyrrolidine-2-carboxamide
PubChem CID145286656
Molecular FormulaC25H29FN4O2
Molecular Weight436.53 g/mol
Exact Mass436.23
IUPAC Name(2R,4R)-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-methoxypyrrolidine-2-carboxamide
SMILESCO[C@H]1CN[C@@H](C(=O)Nc2cc(C(N)(CCC3CC3)c3cccc(C#N)c3)ccc2F)C1
InChIInChI=1S/C25H29FN4O2/c1-32-20-13-23(29-15-20)24(31)30-22-12-19(7-8-21(22)26)25(28,10-9-16-5-6-16)18-4-2-3-17(11-18)14-27/h2-4,7-8,11-12,16,20,23,29H,5-6,9-10,13,15,28H2,1H3,(H,30,31)/t20-,23-,25?/m1/s1
InChIKeyCAQXGFZHMJHFQS-IIMRKJFHSA-N
XLogP3.41
TPSA100.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,4R)-1-(4-cyanonaphthalen-1-yl)-4-methoxy-N-phenylpyrrolidine-2-carboxamide
CID 44528809
(2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(4-chlorophenyl)-4-methoxypyrrolidine-1,2-dicarboxamide
CID 137359623
(2S,4S)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(4-chlorophenyl)-4-methoxypyrrolidine-1,2-dicarboxamide
CID 135281907
(2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(4-aminophenyl)-4-hydroxypyrrolidine-1,2-dicarboxamide
CID 135281910
(2S,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(4-chlorophenyl)-4-methoxy-1-N-methylpyrrolidine-1,2-dicarboxamide
CID 137359365
(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
(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-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxy-1-N-[4-(trifluoromethyl)phenyl]pyrrolidine-1,2-dicarboxamide
CID 137359579
(2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxy-1-N-phenylpyrrolidine-1,2-dicarboxamide
CID 137359590
(2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(4-chlorophenyl)-4-methoxy-1-N-methylpyrrolidine-1,2-dicarboxamide
CID 137359618
(2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxy-1-N-(4-methylphenyl)pyrrolidine-1,2-dicarboxamide
CID 137359621
(2R,4R)-2-N-[4-(2-cyanophenyl)-2-fluorophenyl]-4-methoxy-1-N-(4-methylphenyl)pyrrolidine-1,2-dicarboxamide
CID 67591409

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-methoxypyrrolidine-2-carboxamide?
The IUPAC name of (2R,4R)-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-methoxypyrrolidine-2-carboxamide (CID 145286656) is (2R,4R)-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-methoxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,4R)-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-methoxypyrrolidine-2-carboxamide?
The canonical SMILES for (2R,4R)-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-methoxypyrrolidine-2-carboxamide is CO[C@H]1CN[C@@H](C(=O)Nc2cc(C(N)(CCC3CC3)c3cccc(C#N)c3)ccc2F)C1.
What is the InChIKey of (2R,4R)-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-methoxypyrrolidine-2-carboxamide?
The InChIKey is CAQXGFZHMJHFQS-IIMRKJFHSA-N. The full InChI is InChI=1S/C25H29FN4O2/c1-32-20-13-23(29-15-20)24(31)30-22-12-19(7-8-21(22)26)25(28,10-9-16-5-6-16)18-4-2-3-17(11-18)14-27/h2-4,7-8,11-12,16,20,23,29H,5-6,9-10,13,15,28H2,1H3,(H,30,31)/t20-,23-,25?/m1/s1.
What are the key properties of (2R,4R)-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-methoxypyrrolidine-2-carboxamide?
(2R,4R)-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-methoxypyrrolidine-2-carboxamide has a molecular weight of 436.53 g/mol, XLogP of 3.41, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-methoxypyrrolidine-2-carboxamide is sourced from PubChem (CID 145286656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).