(2S,4R)-4-fluoro-N-[(R)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-(1H-indazol-6-yl)methyl]-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide

C25H26F2N8O2 — CID 175878118

IUPAC(2S,4R)-4-fluoro-N-[(R)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-(1H-indazol-6-yl)methyl]-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc([C@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cc2cn[nH]n2)c2ccc3cn[nH]c3c2)nc1F
InChIInChI=1S/C25H26F2N8O2/c1-13(2)18-5-6-19(30-24(18)27)23(14-3-4-15-10-28-33-20(15)7-14)31-25(37)21-8-16(26)12-35(21)22(36)9-17-11-29-34-32-17/h3-7,10-11,13,16,21,23H,8-9,12H2,1-2H3,(H,28,33)(H,31,37)(H,29,32,34)/t16-,21+,23-/m1/s1
InChIKeyDUNPONDBWBGMMY-XORNHQRDSA-N
MW508.53 g/mol
LogP2.73
Rot. Bonds7

About (2S,4R)-4-fluoro-N-[(R)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-(1H-indazol-6-yl)methyl]-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide

(2S,4R)-4-fluoro-N-[(R)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-(1H-indazol-6-yl)methyl]-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide (PubChem CID 175878118) has the molecular formula C25H26F2N8O2 and a molecular weight of 508.53 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-N-[(R)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-(1H-indazol-6-yl)methyl]-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-fluoro-N-[(R)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-(1H-indazol-6-yl)methyl]-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide
PubChem CID175878118
Molecular FormulaC25H26F2N8O2
Molecular Weight508.53 g/mol
Exact Mass508.21
IUPAC Name(2S,4R)-4-fluoro-N-[(R)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-(1H-indazol-6-yl)methyl]-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc([C@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cc2cn[nH]n2)c2ccc3cn[nH]c3c2)nc1F
InChIInChI=1S/C25H26F2N8O2/c1-13(2)18-5-6-19(30-24(18)27)23(14-3-4-15-10-28-33-20(15)7-14)31-25(37)21-8-16(26)12-35(21)22(36)9-17-11-29-34-32-17/h3-7,10-11,13,16,21,23H,8-9,12H2,1-2H3,(H,28,33)(H,31,37)(H,29,32,34)/t16-,21+,23-/m1/s1
InChIKeyDUNPONDBWBGMMY-XORNHQRDSA-N
XLogP2.73
TPSA132.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.53
LogP ≤ 52.73
H-Bond Donors ≤ 53
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-[(R)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-(1H-indazol-6-yl)methyl]-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-fluoro-N-[(R)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-(1H-indazol-6-yl)methyl]-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide (CID 175878118) is (2S,4R)-4-fluoro-N-[(R)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-(1H-indazol-6-yl)methyl]-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-fluoro-N-[(R)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-(1H-indazol-6-yl)methyl]-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-fluoro-N-[(R)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-(1H-indazol-6-yl)methyl]-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide is CC(C)c1ccc([C@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cc2cn[nH]n2)c2ccc3cn[nH]c3c2)nc1F.
What is the InChIKey of (2S,4R)-4-fluoro-N-[(R)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-(1H-indazol-6-yl)methyl]-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide?
The InChIKey is DUNPONDBWBGMMY-XORNHQRDSA-N. The full InChI is InChI=1S/C25H26F2N8O2/c1-13(2)18-5-6-19(30-24(18)27)23(14-3-4-15-10-28-33-20(15)7-14)31-25(37)21-8-16(26)12-35(21)22(36)9-17-11-29-34-32-17/h3-7,10-11,13,16,21,23H,8-9,12H2,1-2H3,(H,28,33)(H,31,37)(H,29,32,34)/t16-,21+,23-/m1/s1.
What are the key properties of (2S,4R)-4-fluoro-N-[(R)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-(1H-indazol-6-yl)methyl]-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-fluoro-N-[(R)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-(1H-indazol-6-yl)methyl]-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide has a molecular weight of 508.53 g/mol, XLogP of 2.73, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-fluoro-N-[(R)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-(1H-indazol-6-yl)methyl]-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 175878118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).