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

C26H33F2N5O3 — CID 165139188

IUPAC(2S,4R)-1-[(2R)-2-(dimethylcarbamoylamino)propanoyl]-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)[C@@H](C)NC(=O)N(C)C)c2ccccc2)nc1F
InChIInChI=1S/C26H33F2N5O3/c1-15(2)19-11-12-20(30-23(19)28)22(17-9-7-6-8-10-17)31-24(34)21-13-18(27)14-33(21)25(35)16(3)29-26(36)32(4)5/h6-12,15-16,18,21-22H,13-14H2,1-5H3,(H,29,36)(H,31,34)/t16-,18-,21+,22+/m1/s1
InChIKeyBENDHJHCYHGXBI-IIPCHUTBSA-N
MW501.58 g/mol
LogP3.15
Rot. Bonds7

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

(2S,4R)-1-[(2R)-2-(dimethylcarbamoylamino)propanoyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide (PubChem CID 165139188) has the molecular formula C26H33F2N5O3 and a molecular weight of 501.58 g/mol. Its IUPAC name is (2S,4R)-1-[(2R)-2-(dimethylcarbamoylamino)propanoyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2R)-2-(dimethylcarbamoylamino)propanoyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide
PubChem CID165139188
Molecular FormulaC26H33F2N5O3
Molecular Weight501.58 g/mol
Exact Mass501.26
IUPAC Name(2S,4R)-1-[(2R)-2-(dimethylcarbamoylamino)propanoyl]-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)[C@@H](C)NC(=O)N(C)C)c2ccccc2)nc1F
InChIInChI=1S/C26H33F2N5O3/c1-15(2)19-11-12-20(30-23(19)28)22(17-9-7-6-8-10-17)31-24(34)21-13-18(27)14-33(21)25(35)16(3)29-26(36)32(4)5/h6-12,15-16,18,21-22H,13-14H2,1-5H3,(H,29,36)(H,31,34)/t16-,18-,21+,22+/m1/s1
InChIKeyBENDHJHCYHGXBI-IIPCHUTBSA-N
XLogP3.15
TPSA94.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.58
LogP ≤ 53.15
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-[(2R)-2-(dimethylcarbamoylamino)propanoyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2R)-2-(dimethylcarbamoylamino)propanoyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide (CID 165139188) is (2S,4R)-1-[(2R)-2-(dimethylcarbamoylamino)propanoyl]-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-[(2R)-2-(dimethylcarbamoylamino)propanoyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2R)-2-(dimethylcarbamoylamino)propanoyl]-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)[C@@H](C)NC(=O)N(C)C)c2ccccc2)nc1F.
What is the InChIKey of (2S,4R)-1-[(2R)-2-(dimethylcarbamoylamino)propanoyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide?
The InChIKey is BENDHJHCYHGXBI-IIPCHUTBSA-N. The full InChI is InChI=1S/C26H33F2N5O3/c1-15(2)19-11-12-20(30-23(19)28)22(17-9-7-6-8-10-17)31-24(34)21-13-18(27)14-33(21)25(35)16(3)29-26(36)32(4)5/h6-12,15-16,18,21-22H,13-14H2,1-5H3,(H,29,36)(H,31,34)/t16-,18-,21+,22+/m1/s1.
What are the key properties of (2S,4R)-1-[(2R)-2-(dimethylcarbamoylamino)propanoyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[(2R)-2-(dimethylcarbamoylamino)propanoyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide has a molecular weight of 501.58 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2R)-2-(dimethylcarbamoylamino)propanoyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165139188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).