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

C29H23ClF2N6O3 — CID 135221677

IUPAC1-[2-[(2S,4R)-2-[[3-(7-chloro-1H-indol-5-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(-c3cc(Cl)c4[nH]ccc4c3)c2F)c2ccccc12
InChIInChI=1S/C29H23ClF2N6O3/c30-20-11-16(10-15-8-9-34-26(15)20)18-5-3-6-21(25(18)32)35-29(41)23-12-17(31)13-37(23)24(39)14-38-22-7-2-1-4-19(22)27(36-38)28(33)40/h1-11,17,23,34H,12-14H2,(H2,33,40)(H,35,41)/t17-,23+/m1/s1
InChIKeyRNLHUSIDCQUDEI-HXOBKFHXSA-N
MW576.99 g/mol
LogP4.65
Rot. Bonds6

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

1-[2-[(2S,4R)-2-[[3-(7-chloro-1H-indol-5-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide (PubChem CID 135221677) has the molecular formula C29H23ClF2N6O3 and a molecular weight of 576.99 g/mol. Its IUPAC name is 1-[2-[(2S,4R)-2-[[3-(7-chloro-1H-indol-5-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-indol-5-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide
PubChem CID135221677
Molecular FormulaC29H23ClF2N6O3
Molecular Weight576.99 g/mol
Exact Mass576.15
IUPAC Name1-[2-[(2S,4R)-2-[[3-(7-chloro-1H-indol-5-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(-c3cc(Cl)c4[nH]ccc4c3)c2F)c2ccccc12
InChIInChI=1S/C29H23ClF2N6O3/c30-20-11-16(10-15-8-9-34-26(15)20)18-5-3-6-21(25(18)32)35-29(41)23-12-17(31)13-37(23)24(39)14-38-22-7-2-1-4-19(22)27(36-38)28(33)40/h1-11,17,23,34H,12-14H2,(H2,33,40)(H,35,41)/t17-,23+/m1/s1
InChIKeyRNLHUSIDCQUDEI-HXOBKFHXSA-N
XLogP4.65
TPSA126.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.99
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[2-[(2S,4R)-2-[[3-(7-chloro-1H-indol-5-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S,4R)-2-[[3-(7-chloro-1H-indol-5-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-indol-5-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide (CID 135221677) is 1-[2-[(2S,4R)-2-[[3-(7-chloro-1H-indol-5-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-indol-5-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-indol-5-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(-c3cc(Cl)c4[nH]ccc4c3)c2F)c2ccccc12.
What is the InChIKey of 1-[2-[(2S,4R)-2-[[3-(7-chloro-1H-indol-5-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide?
The InChIKey is RNLHUSIDCQUDEI-HXOBKFHXSA-N. The full InChI is InChI=1S/C29H23ClF2N6O3/c30-20-11-16(10-15-8-9-34-26(15)20)18-5-3-6-21(25(18)32)35-29(41)23-12-17(31)13-37(23)24(39)14-38-22-7-2-1-4-19(22)27(36-38)28(33)40/h1-11,17,23,34H,12-14H2,(H2,33,40)(H,35,41)/t17-,23+/m1/s1.
What are the key properties of 1-[2-[(2S,4R)-2-[[3-(7-chloro-1H-indol-5-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide?
1-[2-[(2S,4R)-2-[[3-(7-chloro-1H-indol-5-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide has a molecular weight of 576.99 g/mol, XLogP of 4.65, 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)-2-[[3-(7-chloro-1H-indol-5-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide is sourced from PubChem (CID 135221677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).