(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(4-piperazin-1-yltriazol-1-yl)acetyl]pyrrolidine-2-carboxamide

C29H35F2N7O2 — CID 165139991

IUPAC(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(4-piperazin-1-yltriazol-1-yl)acetyl]pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cn2cc(N3CCNCC3)nn2)c2ccccc2)cc1F
InChIInChI=1S/C29H35F2N7O2/c1-19(2)23-9-8-21(14-24(23)31)28(20-6-4-3-5-7-20)33-29(40)25-15-22(30)16-38(25)27(39)18-37-17-26(34-35-37)36-12-10-32-11-13-36/h3-9,14,17,19,22,25,28,32H,10-13,15-16,18H2,1-2H3,(H,33,40)/t22-,25+,28+/m1/s1
InChIKeyVNEWALJZMYTWJX-ATILKMQGSA-N
MW551.64 g/mol
LogP2.80
Rot. Bonds8

About (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(4-piperazin-1-yltriazol-1-yl)acetyl]pyrrolidine-2-carboxamide

(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(4-piperazin-1-yltriazol-1-yl)acetyl]pyrrolidine-2-carboxamide (PubChem CID 165139991) has the molecular formula C29H35F2N7O2 and a molecular weight of 551.64 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(4-piperazin-1-yltriazol-1-yl)acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(4-piperazin-1-yltriazol-1-yl)acetyl]pyrrolidine-2-carboxamide
PubChem CID165139991
Molecular FormulaC29H35F2N7O2
Molecular Weight551.64 g/mol
Exact Mass551.28
IUPAC Name(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(4-piperazin-1-yltriazol-1-yl)acetyl]pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cn2cc(N3CCNCC3)nn2)c2ccccc2)cc1F
InChIInChI=1S/C29H35F2N7O2/c1-19(2)23-9-8-21(14-24(23)31)28(20-6-4-3-5-7-20)33-29(40)25-15-22(30)16-38(25)27(39)18-37-17-26(34-35-37)36-12-10-32-11-13-36/h3-9,14,17,19,22,25,28,32H,10-13,15-16,18H2,1-2H3,(H,33,40)/t22-,25+,28+/m1/s1
InChIKeyVNEWALJZMYTWJX-ATILKMQGSA-N
XLogP2.80
TPSA95.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.64
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(4-piperazin-1-yltriazol-1-yl)acetyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(4-piperazin-1-yltriazol-1-yl)acetyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(4-piperazin-1-yltriazol-1-yl)acetyl]pyrrolidine-2-carboxamide (CID 165139991) is (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(4-piperazin-1-yltriazol-1-yl)acetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(4-piperazin-1-yltriazol-1-yl)acetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(4-piperazin-1-yltriazol-1-yl)acetyl]pyrrolidine-2-carboxamide is CC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cn2cc(N3CCNCC3)nn2)c2ccccc2)cc1F.
What is the InChIKey of (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(4-piperazin-1-yltriazol-1-yl)acetyl]pyrrolidine-2-carboxamide?
The InChIKey is VNEWALJZMYTWJX-ATILKMQGSA-N. The full InChI is InChI=1S/C29H35F2N7O2/c1-19(2)23-9-8-21(14-24(23)31)28(20-6-4-3-5-7-20)33-29(40)25-15-22(30)16-38(25)27(39)18-37-17-26(34-35-37)36-12-10-32-11-13-36/h3-9,14,17,19,22,25,28,32H,10-13,15-16,18H2,1-2H3,(H,33,40)/t22-,25+,28+/m1/s1.
What are the key properties of (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(4-piperazin-1-yltriazol-1-yl)acetyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(4-piperazin-1-yltriazol-1-yl)acetyl]pyrrolidine-2-carboxamide has a molecular weight of 551.64 g/mol, XLogP of 2.80, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(4-piperazin-1-yltriazol-1-yl)acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165139991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).