(2S,4R)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-1-[2-[4-(difluoromethyl)-1-methylpyrazol-5-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide

C27H27F4N5O2 — CID 165139643

IUPAC(2S,4R)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-1-[2-[4-(difluoromethyl)-1-methylpyrazol-5-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCn1ncc(C(F)F)c1CC(=O)N1C[C@H](F)C[C@H]1C(=O)N[C@@H](c1ccccc1)c1ccc(C2CC2)c(F)n1
InChIInChI=1S/C27H27F4N5O2/c1-35-21(19(13-32-35)25(29)30)12-23(37)36-14-17(28)11-22(36)27(38)34-24(16-5-3-2-4-6-16)20-10-9-18(15-7-8-15)26(31)33-20/h2-6,9-10,13,15,17,22,24-25H,7-8,11-12,14H2,1H3,(H,34,38)/t17-,22+,24+/m1/s1
InChIKeyBKZRBIOTBHWCHS-UWSIMGETSA-N
MW529.54 g/mol
LogP4.16
Rot. Bonds8

About (2S,4R)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-1-[2-[4-(difluoromethyl)-1-methylpyrazol-5-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-1-[2-[4-(difluoromethyl)-1-methylpyrazol-5-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 165139643) has the molecular formula C27H27F4N5O2 and a molecular weight of 529.54 g/mol. Its IUPAC name is (2S,4R)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-1-[2-[4-(difluoromethyl)-1-methylpyrazol-5-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-1-[2-[4-(difluoromethyl)-1-methylpyrazol-5-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID165139643
Molecular FormulaC27H27F4N5O2
Molecular Weight529.54 g/mol
Exact Mass529.21
IUPAC Name(2S,4R)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-1-[2-[4-(difluoromethyl)-1-methylpyrazol-5-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCn1ncc(C(F)F)c1CC(=O)N1C[C@H](F)C[C@H]1C(=O)N[C@@H](c1ccccc1)c1ccc(C2CC2)c(F)n1
InChIInChI=1S/C27H27F4N5O2/c1-35-21(19(13-32-35)25(29)30)12-23(37)36-14-17(28)11-22(36)27(38)34-24(16-5-3-2-4-6-16)20-10-9-18(15-7-8-15)26(31)33-20/h2-6,9-10,13,15,17,22,24-25H,7-8,11-12,14H2,1H3,(H,34,38)/t17-,22+,24+/m1/s1
InChIKeyBKZRBIOTBHWCHS-UWSIMGETSA-N
XLogP4.16
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.54
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-1-[2-[4-(difluoromethyl)-1-methylpyrazol-5-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-1-[2-[4-(difluoromethyl)-1-methylpyrazol-5-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide (CID 165139643) is (2S,4R)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-1-[2-[4-(difluoromethyl)-1-methylpyrazol-5-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-1-[2-[4-(difluoromethyl)-1-methylpyrazol-5-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-1-[2-[4-(difluoromethyl)-1-methylpyrazol-5-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide is Cn1ncc(C(F)F)c1CC(=O)N1C[C@H](F)C[C@H]1C(=O)N[C@@H](c1ccccc1)c1ccc(C2CC2)c(F)n1.
What is the InChIKey of (2S,4R)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-1-[2-[4-(difluoromethyl)-1-methylpyrazol-5-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is BKZRBIOTBHWCHS-UWSIMGETSA-N. The full InChI is InChI=1S/C27H27F4N5O2/c1-35-21(19(13-32-35)25(29)30)12-23(37)36-14-17(28)11-22(36)27(38)34-24(16-5-3-2-4-6-16)20-10-9-18(15-7-8-15)26(31)33-20/h2-6,9-10,13,15,17,22,24-25H,7-8,11-12,14H2,1H3,(H,34,38)/t17-,22+,24+/m1/s1.
What are the key properties of (2S,4R)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-1-[2-[4-(difluoromethyl)-1-methylpyrazol-5-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-1-[2-[4-(difluoromethyl)-1-methylpyrazol-5-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 529.54 g/mol, XLogP of 4.16, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-1-[2-[4-(difluoromethyl)-1-methylpyrazol-5-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 165139643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).