(2S,4R)-4-fluoro-N-[[3-fluoro-4-(1-methylcyclopropyl)phenyl]-(2-methoxy-3-pyridinyl)methyl]-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide

C26H28F2N6O3 — CID 165140364

IUPAC(2S,4R)-4-fluoro-N-[[3-fluoro-4-(1-methylcyclopropyl)phenyl]-(2-methoxy-3-pyridinyl)methyl]-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide
SMILESCOc1ncccc1C(NC(=O)[C@@H]1C[C@@H](F)CN1C(=O)Cc1cn[nH]n1)c1ccc(C2(C)CC2)c(F)c1
InChIInChI=1S/C26H28F2N6O3/c1-26(7-8-26)19-6-5-15(10-20(19)28)23(18-4-3-9-29-25(18)37-2)31-24(36)21-11-16(27)14-34(21)22(35)12-17-13-30-33-32-17/h3-6,9-10,13,16,21,23H,7-8,11-12,14H2,1-2H3,(H,31,36)(H,30,32,33)/t16-,21+,23?/m1/s1
InChIKeyDCEDGGRXHJDESV-FJEIIGRJSA-N
MW510.55 g/mol
LogP2.79
Rot. Bonds8

About (2S,4R)-4-fluoro-N-[[3-fluoro-4-(1-methylcyclopropyl)phenyl]-(2-methoxy-3-pyridinyl)methyl]-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide

(2S,4R)-4-fluoro-N-[[3-fluoro-4-(1-methylcyclopropyl)phenyl]-(2-methoxy-3-pyridinyl)methyl]-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide (PubChem CID 165140364) has the molecular formula C26H28F2N6O3 and a molecular weight of 510.55 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-N-[[3-fluoro-4-(1-methylcyclopropyl)phenyl]-(2-methoxy-3-pyridinyl)methyl]-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-fluoro-N-[[3-fluoro-4-(1-methylcyclopropyl)phenyl]-(2-methoxy-3-pyridinyl)methyl]-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide
PubChem CID165140364
Molecular FormulaC26H28F2N6O3
Molecular Weight510.55 g/mol
Exact Mass510.22
IUPAC Name(2S,4R)-4-fluoro-N-[[3-fluoro-4-(1-methylcyclopropyl)phenyl]-(2-methoxy-3-pyridinyl)methyl]-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide
SMILESCOc1ncccc1C(NC(=O)[C@@H]1C[C@@H](F)CN1C(=O)Cc1cn[nH]n1)c1ccc(C2(C)CC2)c(F)c1
InChIInChI=1S/C26H28F2N6O3/c1-26(7-8-26)19-6-5-15(10-20(19)28)23(18-4-3-9-29-25(18)37-2)31-24(36)21-11-16(27)14-34(21)22(35)12-17-13-30-33-32-17/h3-6,9-10,13,16,21,23H,7-8,11-12,14H2,1-2H3,(H,31,36)(H,30,32,33)/t16-,21+,23?/m1/s1
InChIKeyDCEDGGRXHJDESV-FJEIIGRJSA-N
XLogP2.79
TPSA113.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.55
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-fluoro-N-[[3-fluoro-4-(1-methylcyclopropyl)phenyl]-(2-methoxy-3-pyridinyl)methyl]-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-fluoro-N-[[3-fluoro-4-(1-methylcyclopropyl)phenyl]-(2-methoxy-3-pyridinyl)methyl]-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide (CID 165140364) is (2S,4R)-4-fluoro-N-[[3-fluoro-4-(1-methylcyclopropyl)phenyl]-(2-methoxy-3-pyridinyl)methyl]-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-fluoro-N-[[3-fluoro-4-(1-methylcyclopropyl)phenyl]-(2-methoxy-3-pyridinyl)methyl]-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-fluoro-N-[[3-fluoro-4-(1-methylcyclopropyl)phenyl]-(2-methoxy-3-pyridinyl)methyl]-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide is COc1ncccc1C(NC(=O)[C@@H]1C[C@@H](F)CN1C(=O)Cc1cn[nH]n1)c1ccc(C2(C)CC2)c(F)c1.
What is the InChIKey of (2S,4R)-4-fluoro-N-[[3-fluoro-4-(1-methylcyclopropyl)phenyl]-(2-methoxy-3-pyridinyl)methyl]-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide?
The InChIKey is DCEDGGRXHJDESV-FJEIIGRJSA-N. The full InChI is InChI=1S/C26H28F2N6O3/c1-26(7-8-26)19-6-5-15(10-20(19)28)23(18-4-3-9-29-25(18)37-2)31-24(36)21-11-16(27)14-34(21)22(35)12-17-13-30-33-32-17/h3-6,9-10,13,16,21,23H,7-8,11-12,14H2,1-2H3,(H,31,36)(H,30,32,33)/t16-,21+,23?/m1/s1.
What are the key properties of (2S,4R)-4-fluoro-N-[[3-fluoro-4-(1-methylcyclopropyl)phenyl]-(2-methoxy-3-pyridinyl)methyl]-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-fluoro-N-[[3-fluoro-4-(1-methylcyclopropyl)phenyl]-(2-methoxy-3-pyridinyl)methyl]-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide has a molecular weight of 510.55 g/mol, XLogP of 2.79, 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-[[3-fluoro-4-(1-methylcyclopropyl)phenyl]-(2-methoxy-3-pyridinyl)methyl]-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165140364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).