1-[2-[(2S,4R)-2-[(8-chloroquinolin-2-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazole-3-carboxamide

C30H21ClF2N8O3 — CID 118322947

IUPAC1-[2-[(2S,4R)-2-[(8-chloroquinolin-2-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2ccc3cccc(Cl)c3n2)c2ccc(C#Cc3ncc(F)cn3)cc12
InChIInChI=1S/C30H21ClF2N8O3/c31-21-3-1-2-17-6-9-25(37-27(17)21)38-30(44)23-11-18(32)14-40(23)26(42)15-41-22-7-4-16(10-20(22)28(39-41)29(34)43)5-8-24-35-12-19(33)13-36-24/h1-4,6-7,9-10,12-13,18,23H,11,14-15H2,(H2,34,43)(H,37,38,44)/t18-,23+/m1/s1
InChIKeyMTNADDCOYSWLLD-JPYJTQIMSA-N
MW615.00 g/mol
LogP3.24
Rot. Bonds5

About 1-[2-[(2S,4R)-2-[(8-chloroquinolin-2-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazole-3-carboxamide

1-[2-[(2S,4R)-2-[(8-chloroquinolin-2-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazole-3-carboxamide (PubChem CID 118322947) has the molecular formula C30H21ClF2N8O3 and a molecular weight of 615.00 g/mol. Its IUPAC name is 1-[2-[(2S,4R)-2-[(8-chloroquinolin-2-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(2S,4R)-2-[(8-chloroquinolin-2-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazole-3-carboxamide
PubChem CID118322947
Molecular FormulaC30H21ClF2N8O3
Molecular Weight615.00 g/mol
Exact Mass614.14
IUPAC Name1-[2-[(2S,4R)-2-[(8-chloroquinolin-2-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2ccc3cccc(Cl)c3n2)c2ccc(C#Cc3ncc(F)cn3)cc12
InChIInChI=1S/C30H21ClF2N8O3/c31-21-3-1-2-17-6-9-25(37-27(17)21)38-30(44)23-11-18(32)14-40(23)26(42)15-41-22-7-4-16(10-20(22)28(39-41)29(34)43)5-8-24-35-12-19(33)13-36-24/h1-4,6-7,9-10,12-13,18,23H,11,14-15H2,(H2,34,43)(H,37,38,44)/t18-,23+/m1/s1
InChIKeyMTNADDCOYSWLLD-JPYJTQIMSA-N
XLogP3.24
TPSA148.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.00
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S,4R)-2-[(8-chloroquinolin-2-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazole-3-carboxamide?
The IUPAC name of 1-[2-[(2S,4R)-2-[(8-chloroquinolin-2-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazole-3-carboxamide (CID 118322947) is 1-[2-[(2S,4R)-2-[(8-chloroquinolin-2-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazole-3-carboxamide.
What is the SMILES notation for 1-[2-[(2S,4R)-2-[(8-chloroquinolin-2-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazole-3-carboxamide?
The canonical SMILES for 1-[2-[(2S,4R)-2-[(8-chloroquinolin-2-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazole-3-carboxamide is NC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2ccc3cccc(Cl)c3n2)c2ccc(C#Cc3ncc(F)cn3)cc12.
What is the InChIKey of 1-[2-[(2S,4R)-2-[(8-chloroquinolin-2-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazole-3-carboxamide?
The InChIKey is MTNADDCOYSWLLD-JPYJTQIMSA-N. The full InChI is InChI=1S/C30H21ClF2N8O3/c31-21-3-1-2-17-6-9-25(37-27(17)21)38-30(44)23-11-18(32)14-40(23)26(42)15-41-22-7-4-16(10-20(22)28(39-41)29(34)43)5-8-24-35-12-19(33)13-36-24/h1-4,6-7,9-10,12-13,18,23H,11,14-15H2,(H2,34,43)(H,37,38,44)/t18-,23+/m1/s1.
What are the key properties of 1-[2-[(2S,4R)-2-[(8-chloroquinolin-2-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazole-3-carboxamide?
1-[2-[(2S,4R)-2-[(8-chloroquinolin-2-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazole-3-carboxamide has a molecular weight of 615.00 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S,4R)-2-[(8-chloroquinolin-2-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazole-3-carboxamide is sourced from PubChem (CID 118322947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).