(2S,4R)-1-[2-(dimethylcarbamoylamino)acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide

C25H31F2N5O3 — CID 165139699

IUPAC(2S,4R)-1-[2-(dimethylcarbamoylamino)acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)CNC(=O)N(C)C)c2ccccc2)nc1F
InChIInChI=1S/C25H31F2N5O3/c1-15(2)18-10-11-19(29-23(18)27)22(16-8-6-5-7-9-16)30-24(34)20-12-17(26)14-32(20)21(33)13-28-25(35)31(3)4/h5-11,15,17,20,22H,12-14H2,1-4H3,(H,28,35)(H,30,34)/t17-,20+,22+/m1/s1
InChIKeyHVKKBBCCIFDZKX-AGHHOFFYSA-N
MW487.55 g/mol
LogP2.76
Rot. Bonds7

About (2S,4R)-1-[2-(dimethylcarbamoylamino)acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[2-(dimethylcarbamoylamino)acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide (PubChem CID 165139699) has the molecular formula C25H31F2N5O3 and a molecular weight of 487.55 g/mol. Its IUPAC name is (2S,4R)-1-[2-(dimethylcarbamoylamino)acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-(dimethylcarbamoylamino)acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide
PubChem CID165139699
Molecular FormulaC25H31F2N5O3
Molecular Weight487.55 g/mol
Exact Mass487.24
IUPAC Name(2S,4R)-1-[2-(dimethylcarbamoylamino)acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)CNC(=O)N(C)C)c2ccccc2)nc1F
InChIInChI=1S/C25H31F2N5O3/c1-15(2)18-10-11-19(29-23(18)27)22(16-8-6-5-7-9-16)30-24(34)20-12-17(26)14-32(20)21(33)13-28-25(35)31(3)4/h5-11,15,17,20,22H,12-14H2,1-4H3,(H,28,35)(H,30,34)/t17-,20+,22+/m1/s1
InChIKeyHVKKBBCCIFDZKX-AGHHOFFYSA-N
XLogP2.76
TPSA94.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.55
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-(dimethylcarbamoylamino)acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-(dimethylcarbamoylamino)acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide (CID 165139699) is (2S,4R)-1-[2-(dimethylcarbamoylamino)acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-(dimethylcarbamoylamino)acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-(dimethylcarbamoylamino)acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide is CC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)CNC(=O)N(C)C)c2ccccc2)nc1F.
What is the InChIKey of (2S,4R)-1-[2-(dimethylcarbamoylamino)acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide?
The InChIKey is HVKKBBCCIFDZKX-AGHHOFFYSA-N. The full InChI is InChI=1S/C25H31F2N5O3/c1-15(2)18-10-11-19(29-23(18)27)22(16-8-6-5-7-9-16)30-24(34)20-12-17(26)14-32(20)21(33)13-28-25(35)31(3)4/h5-11,15,17,20,22H,12-14H2,1-4H3,(H,28,35)(H,30,34)/t17-,20+,22+/m1/s1.
What are the key properties of (2S,4R)-1-[2-(dimethylcarbamoylamino)acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[2-(dimethylcarbamoylamino)acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide has a molecular weight of 487.55 g/mol, XLogP of 2.76, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-(dimethylcarbamoylamino)acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165139699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).