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

C27H30F2N6O2 — CID 165140585

IUPAC(2S,4R)-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]-1-[2-[(2-methylpyrimidin-4-yl)amino]acetyl]pyrrolidine-2-carboxamide
SMILESCc1nccc(NCC(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H](c2ccccc2)c2ccc(C(C)C)c(F)n2)n1
InChIInChI=1S/C27H30F2N6O2/c1-16(2)20-9-10-21(33-26(20)29)25(18-7-5-4-6-8-18)34-27(37)22-13-19(28)15-35(22)24(36)14-31-23-11-12-30-17(3)32-23/h4-12,16,19,22,25H,13-15H2,1-3H3,(H,34,37)(H,30,31,32)/t19-,22+,25+/m1/s1
InChIKeyLLXYIDOTWOZCGZ-WPWBMXPQSA-N
MW508.57 g/mol
LogP3.70
Rot. Bonds8

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

(2S,4R)-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]-1-[2-[(2-methylpyrimidin-4-yl)amino]acetyl]pyrrolidine-2-carboxamide (PubChem CID 165140585) has the molecular formula C27H30F2N6O2 and a molecular weight of 508.57 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]-1-[2-[(2-methylpyrimidin-4-yl)amino]acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]-1-[2-[(2-methylpyrimidin-4-yl)amino]acetyl]pyrrolidine-2-carboxamide
PubChem CID165140585
Molecular FormulaC27H30F2N6O2
Molecular Weight508.57 g/mol
Exact Mass508.24
IUPAC Name(2S,4R)-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]-1-[2-[(2-methylpyrimidin-4-yl)amino]acetyl]pyrrolidine-2-carboxamide
SMILESCc1nccc(NCC(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H](c2ccccc2)c2ccc(C(C)C)c(F)n2)n1
InChIInChI=1S/C27H30F2N6O2/c1-16(2)20-9-10-21(33-26(20)29)25(18-7-5-4-6-8-18)34-27(37)22-13-19(28)15-35(22)24(36)14-31-23-11-12-30-17(3)32-23/h4-12,16,19,22,25H,13-15H2,1-3H3,(H,34,37)(H,30,31,32)/t19-,22+,25+/m1/s1
InChIKeyLLXYIDOTWOZCGZ-WPWBMXPQSA-N
XLogP3.70
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.57
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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)-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]-1-[2-[(2-methylpyrimidin-4-yl)amino]acetyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]-1-[2-[(2-methylpyrimidin-4-yl)amino]acetyl]pyrrolidine-2-carboxamide (CID 165140585) is (2S,4R)-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]-1-[2-[(2-methylpyrimidin-4-yl)amino]acetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]-1-[2-[(2-methylpyrimidin-4-yl)amino]acetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]-1-[2-[(2-methylpyrimidin-4-yl)amino]acetyl]pyrrolidine-2-carboxamide is Cc1nccc(NCC(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H](c2ccccc2)c2ccc(C(C)C)c(F)n2)n1.
What is the InChIKey of (2S,4R)-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]-1-[2-[(2-methylpyrimidin-4-yl)amino]acetyl]pyrrolidine-2-carboxamide?
The InChIKey is LLXYIDOTWOZCGZ-WPWBMXPQSA-N. The full InChI is InChI=1S/C27H30F2N6O2/c1-16(2)20-9-10-21(33-26(20)29)25(18-7-5-4-6-8-18)34-27(37)22-13-19(28)15-35(22)24(36)14-31-23-11-12-30-17(3)32-23/h4-12,16,19,22,25H,13-15H2,1-3H3,(H,34,37)(H,30,31,32)/t19-,22+,25+/m1/s1.
What are the key properties of (2S,4R)-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]-1-[2-[(2-methylpyrimidin-4-yl)amino]acetyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]-1-[2-[(2-methylpyrimidin-4-yl)amino]acetyl]pyrrolidine-2-carboxamide has a molecular weight of 508.57 g/mol, XLogP of 3.70, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]-1-[2-[(2-methylpyrimidin-4-yl)amino]acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165140585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).