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

C29H24F2N6O3 — CID 135221634

IUPAC1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(1H-indol-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(-c3ccc4cc[nH]c4c3)c2F)c2ccccc12
InChIInChI=1S/C29H24F2N6O3/c30-18-13-24(36(14-18)25(38)15-37-23-7-2-1-4-20(23)27(35-37)28(32)39)29(40)34-21-6-3-5-19(26(21)31)17-9-8-16-10-11-33-22(16)12-17/h1-12,18,24,33H,13-15H2,(H2,32,39)(H,34,40)/t18-,24+/m1/s1
InChIKeyAPHYFWVVEOSNFO-KOSHJBKYSA-N
MW542.55 g/mol
LogP4.00
Rot. Bonds6

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

1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(1H-indol-6-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide (PubChem CID 135221634) has the molecular formula C29H24F2N6O3 and a molecular weight of 542.55 g/mol. Its IUPAC name is 1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(1H-indol-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-indol-6-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide
PubChem CID135221634
Molecular FormulaC29H24F2N6O3
Molecular Weight542.55 g/mol
Exact Mass542.19
IUPAC Name1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(1H-indol-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(-c3ccc4cc[nH]c4c3)c2F)c2ccccc12
InChIInChI=1S/C29H24F2N6O3/c30-18-13-24(36(14-18)25(38)15-37-23-7-2-1-4-20(23)27(35-37)28(32)39)29(40)34-21-6-3-5-19(26(21)31)17-9-8-16-10-11-33-22(16)12-17/h1-12,18,24,33H,13-15H2,(H2,32,39)(H,34,40)/t18-,24+/m1/s1
InChIKeyAPHYFWVVEOSNFO-KOSHJBKYSA-N
XLogP4.00
TPSA126.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.55
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(1H-indol-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-indol-6-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide (CID 135221634) is 1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(1H-indol-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-indol-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-indol-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(-c3ccc4cc[nH]c4c3)c2F)c2ccccc12.
What is the InChIKey of 1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(1H-indol-6-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide?
The InChIKey is APHYFWVVEOSNFO-KOSHJBKYSA-N. The full InChI is InChI=1S/C29H24F2N6O3/c30-18-13-24(36(14-18)25(38)15-37-23-7-2-1-4-20(23)27(35-37)28(32)39)29(40)34-21-6-3-5-19(26(21)31)17-9-8-16-10-11-33-22(16)12-17/h1-12,18,24,33H,13-15H2,(H2,32,39)(H,34,40)/t18-,24+/m1/s1.
What are the key properties of 1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(1H-indol-6-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide?
1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(1H-indol-6-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide has a molecular weight of 542.55 g/mol, XLogP of 4.00, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(1H-indol-6-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide is sourced from PubChem (CID 135221634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).