1-[2-[(2S,4R)-2-[[6-(2-chloro-4,5-difluorophenyl)pyrazin-2-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazole-3-carboxamide

C31H20ClF4N9O3 — CID 118322970

IUPAC1-[2-[(2S,4R)-2-[[6-(2-chloro-4,5-difluorophenyl)pyrazin-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)Nc2cncc(-c3cc(F)c(F)cc3Cl)n2)c2ccc(C#Cc3ncc(F)cn3)cc12
InChIInChI=1S/C31H20ClF4N9O3/c32-20-8-22(36)21(35)7-18(20)23-11-38-12-27(41-23)42-31(48)25-6-16(33)13-44(25)28(46)14-45-24-3-1-15(5-19(24)29(43-45)30(37)47)2-4-26-39-9-17(34)10-40-26/h1,3,5,7-12,16,25H,6,13-14H2,(H2,37,47)(H,41,42,48)/t16-,25+/m1/s1
InChIKeyPBQPJQPJAHUBOW-CPJLOUKISA-N
MW678.01 g/mol
LogP3.43
Rot. Bonds6

About 1-[2-[(2S,4R)-2-[[6-(2-chloro-4,5-difluorophenyl)pyrazin-2-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazole-3-carboxamide

1-[2-[(2S,4R)-2-[[6-(2-chloro-4,5-difluorophenyl)pyrazin-2-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazole-3-carboxamide (PubChem CID 118322970) has the molecular formula C31H20ClF4N9O3 and a molecular weight of 678.01 g/mol. Its IUPAC name is 1-[2-[(2S,4R)-2-[[6-(2-chloro-4,5-difluorophenyl)pyrazin-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-[[6-(2-chloro-4,5-difluorophenyl)pyrazin-2-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazole-3-carboxamide
PubChem CID118322970
Molecular FormulaC31H20ClF4N9O3
Molecular Weight678.01 g/mol
Exact Mass677.13
IUPAC Name1-[2-[(2S,4R)-2-[[6-(2-chloro-4,5-difluorophenyl)pyrazin-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)Nc2cncc(-c3cc(F)c(F)cc3Cl)n2)c2ccc(C#Cc3ncc(F)cn3)cc12
InChIInChI=1S/C31H20ClF4N9O3/c32-20-8-22(36)21(35)7-18(20)23-11-38-12-27(41-23)42-31(48)25-6-16(33)13-44(25)28(46)14-45-24-3-1-15(5-19(24)29(43-45)30(37)47)2-4-26-39-9-17(34)10-40-26/h1,3,5,7-12,16,25H,6,13-14H2,(H2,37,47)(H,41,42,48)/t16-,25+/m1/s1
InChIKeyPBQPJQPJAHUBOW-CPJLOUKISA-N
XLogP3.43
TPSA161.88 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500678.01
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'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-[[6-(2-chloro-4,5-difluorophenyl)pyrazin-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-[[6-(2-chloro-4,5-difluorophenyl)pyrazin-2-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazole-3-carboxamide (CID 118322970) is 1-[2-[(2S,4R)-2-[[6-(2-chloro-4,5-difluorophenyl)pyrazin-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-[[6-(2-chloro-4,5-difluorophenyl)pyrazin-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-[[6-(2-chloro-4,5-difluorophenyl)pyrazin-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)Nc2cncc(-c3cc(F)c(F)cc3Cl)n2)c2ccc(C#Cc3ncc(F)cn3)cc12.
What is the InChIKey of 1-[2-[(2S,4R)-2-[[6-(2-chloro-4,5-difluorophenyl)pyrazin-2-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazole-3-carboxamide?
The InChIKey is PBQPJQPJAHUBOW-CPJLOUKISA-N. The full InChI is InChI=1S/C31H20ClF4N9O3/c32-20-8-22(36)21(35)7-18(20)23-11-38-12-27(41-23)42-31(48)25-6-16(33)13-44(25)28(46)14-45-24-3-1-15(5-19(24)29(43-45)30(37)47)2-4-26-39-9-17(34)10-40-26/h1,3,5,7-12,16,25H,6,13-14H2,(H2,37,47)(H,41,42,48)/t16-,25+/m1/s1.
What are the key properties of 1-[2-[(2S,4R)-2-[[6-(2-chloro-4,5-difluorophenyl)pyrazin-2-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazole-3-carboxamide?
1-[2-[(2S,4R)-2-[[6-(2-chloro-4,5-difluorophenyl)pyrazin-2-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazole-3-carboxamide has a molecular weight of 678.01 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S,4R)-2-[[6-(2-chloro-4,5-difluorophenyl)pyrazin-2-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazole-3-carboxamide is sourced from PubChem (CID 118322970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).