1-[2-[(2S,4R)-2-[[3-(7-chloro-1H-imidazo[4,5-b]pyridin-6-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide

C27H21ClF2N8O3 — CID 126622554

IUPAC1-[2-[(2S,4R)-2-[[3-(7-chloro-1H-imidazo[4,5-b]pyridin-6-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3cnc4nc[nH]c4c3Cl)c2F)c2ccccc12
InChIInChI=1S/C27H21ClF2N8O3/c28-21-16(9-32-26-24(21)33-12-34-26)14-5-3-6-17(22(14)30)35-27(41)19-8-13(29)10-37(19)20(39)11-38-18-7-2-1-4-15(18)23(36-38)25(31)40/h1-7,9,12-13,19H,8,10-11H2,(H2,31,40)(H,35,41)(H,32,33,34)/t13-,19+/m1/s1
InChIKeyGZLSLOCKFFFABY-YJYMSZOUSA-N
MW578.97 g/mol
LogP3.44
Rot. Bonds6

About 1-[2-[(2S,4R)-2-[[3-(7-chloro-1H-imidazo[4,5-b]pyridin-6-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide

1-[2-[(2S,4R)-2-[[3-(7-chloro-1H-imidazo[4,5-b]pyridin-6-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide (PubChem CID 126622554) has the molecular formula C27H21ClF2N8O3 and a molecular weight of 578.97 g/mol. Its IUPAC name is 1-[2-[(2S,4R)-2-[[3-(7-chloro-1H-imidazo[4,5-b]pyridin-6-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(2S,4R)-2-[[3-(7-chloro-1H-imidazo[4,5-b]pyridin-6-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide
PubChem CID126622554
Molecular FormulaC27H21ClF2N8O3
Molecular Weight578.97 g/mol
Exact Mass578.14
IUPAC Name1-[2-[(2S,4R)-2-[[3-(7-chloro-1H-imidazo[4,5-b]pyridin-6-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3cnc4nc[nH]c4c3Cl)c2F)c2ccccc12
InChIInChI=1S/C27H21ClF2N8O3/c28-21-16(9-32-26-24(21)33-12-34-26)14-5-3-6-17(22(14)30)35-27(41)19-8-13(29)10-37(19)20(39)11-38-18-7-2-1-4-15(18)23(36-38)25(31)40/h1-7,9,12-13,19H,8,10-11H2,(H2,31,40)(H,35,41)(H,32,33,34)/t13-,19+/m1/s1
InChIKeyGZLSLOCKFFFABY-YJYMSZOUSA-N
XLogP3.44
TPSA151.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.97
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S,4R)-2-[[3-(7-chloro-1H-imidazo[4,5-b]pyridin-6-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide?
The IUPAC name of 1-[2-[(2S,4R)-2-[[3-(7-chloro-1H-imidazo[4,5-b]pyridin-6-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide (CID 126622554) is 1-[2-[(2S,4R)-2-[[3-(7-chloro-1H-imidazo[4,5-b]pyridin-6-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide.
What is the SMILES notation for 1-[2-[(2S,4R)-2-[[3-(7-chloro-1H-imidazo[4,5-b]pyridin-6-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide?
The canonical SMILES for 1-[2-[(2S,4R)-2-[[3-(7-chloro-1H-imidazo[4,5-b]pyridin-6-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide is NC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3cnc4nc[nH]c4c3Cl)c2F)c2ccccc12.
What is the InChIKey of 1-[2-[(2S,4R)-2-[[3-(7-chloro-1H-imidazo[4,5-b]pyridin-6-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide?
The InChIKey is GZLSLOCKFFFABY-YJYMSZOUSA-N. The full InChI is InChI=1S/C27H21ClF2N8O3/c28-21-16(9-32-26-24(21)33-12-34-26)14-5-3-6-17(22(14)30)35-27(41)19-8-13(29)10-37(19)20(39)11-38-18-7-2-1-4-15(18)23(36-38)25(31)40/h1-7,9,12-13,19H,8,10-11H2,(H2,31,40)(H,35,41)(H,32,33,34)/t13-,19+/m1/s1.
What are the key properties of 1-[2-[(2S,4R)-2-[[3-(7-chloro-1H-imidazo[4,5-b]pyridin-6-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide?
1-[2-[(2S,4R)-2-[[3-(7-chloro-1H-imidazo[4,5-b]pyridin-6-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide has a molecular weight of 578.97 g/mol, XLogP of 3.44, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S,4R)-2-[[3-(7-chloro-1H-imidazo[4,5-b]pyridin-6-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide is sourced from PubChem (CID 126622554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).