1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(1H-indazol-6-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide

C28H23F2N7O3 — CID 135221620

IUPAC1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(1H-indazol-6-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccc4cn[nH]c4c3)c2F)c2ccccc12
InChIInChI=1S/C28H23F2N7O3/c29-17-11-23(36(13-17)24(38)14-37-22-7-2-1-4-19(22)26(35-37)27(31)39)28(40)33-20-6-3-5-18(25(20)30)15-8-9-16-12-32-34-21(16)10-15/h1-10,12,17,23H,11,13-14H2,(H2,31,39)(H,32,34)(H,33,40)/t17-,23+/m1/s1
InChIKeyQOSQCKVEFZPAIM-HXOBKFHXSA-N
MW543.53 g/mol
LogP3.40
Rot. Bonds6

About 1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(1H-indazol-6-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide

1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(1H-indazol-6-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide (PubChem CID 135221620) has the molecular formula C28H23F2N7O3 and a molecular weight of 543.53 g/mol. Its IUPAC name is 1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(1H-indazol-6-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(1H-indazol-6-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide
PubChem CID135221620
Molecular FormulaC28H23F2N7O3
Molecular Weight543.53 g/mol
Exact Mass543.18
IUPAC Name1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(1H-indazol-6-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccc4cn[nH]c4c3)c2F)c2ccccc12
InChIInChI=1S/C28H23F2N7O3/c29-17-11-23(36(13-17)24(38)14-37-22-7-2-1-4-19(22)26(35-37)27(31)39)28(40)33-20-6-3-5-18(25(20)30)15-8-9-16-12-32-34-21(16)10-15/h1-10,12,17,23H,11,13-14H2,(H2,31,39)(H,32,34)(H,33,40)/t17-,23+/m1/s1
InChIKeyQOSQCKVEFZPAIM-HXOBKFHXSA-N
XLogP3.40
TPSA139.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.53
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(1H-indazol-6-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide?
The IUPAC name of 1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(1H-indazol-6-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide (CID 135221620) is 1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(1H-indazol-6-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide.
What is the SMILES notation for 1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(1H-indazol-6-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide?
The canonical SMILES for 1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(1H-indazol-6-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide is NC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccc4cn[nH]c4c3)c2F)c2ccccc12.
What is the InChIKey of 1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(1H-indazol-6-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide?
The InChIKey is QOSQCKVEFZPAIM-HXOBKFHXSA-N. The full InChI is InChI=1S/C28H23F2N7O3/c29-17-11-23(36(13-17)24(38)14-37-22-7-2-1-4-19(22)26(35-37)27(31)39)28(40)33-20-6-3-5-18(25(20)30)15-8-9-16-12-32-34-21(16)10-15/h1-10,12,17,23H,11,13-14H2,(H2,31,39)(H,32,34)(H,33,40)/t17-,23+/m1/s1.
What are the key properties of 1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(1H-indazol-6-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide?
1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(1H-indazol-6-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide has a molecular weight of 543.53 g/mol, XLogP of 3.40, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(1H-indazol-6-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide is sourced from PubChem (CID 135221620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).