1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(1H-pyrazol-4-yl)ethynyl]indazole-3-carboxamide

C27H22ClF2N7O3 — CID 118322962

IUPAC1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(1H-pyrazol-4-yl)ethynyl]indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccc(C#Cc3cn[nH]c3)cc12
InChIInChI=1S/C27H22ClF2N7O3/c28-20-3-1-2-17(24(20)30)12-32-27(40)22-9-18(29)13-36(22)23(38)14-37-21-7-6-15(4-5-16-10-33-34-11-16)8-19(21)25(35-37)26(31)39/h1-3,6-8,10-11,18,22H,9,12-14H2,(H2,31,39)(H,32,40)(H,33,34)/t18-,22+/m1/s1
InChIKeyKFLDVROEFFEMQJ-GCJKJVERSA-N
MW565.97 g/mol
LogP2.31
Rot. Bonds6

About 1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(1H-pyrazol-4-yl)ethynyl]indazole-3-carboxamide

1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(1H-pyrazol-4-yl)ethynyl]indazole-3-carboxamide (PubChem CID 118322962) has the molecular formula C27H22ClF2N7O3 and a molecular weight of 565.97 g/mol. Its IUPAC name is 1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(1H-pyrazol-4-yl)ethynyl]indazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(1H-pyrazol-4-yl)ethynyl]indazole-3-carboxamide
PubChem CID118322962
Molecular FormulaC27H22ClF2N7O3
Molecular Weight565.97 g/mol
Exact Mass565.14
IUPAC Name1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(1H-pyrazol-4-yl)ethynyl]indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccc(C#Cc3cn[nH]c3)cc12
InChIInChI=1S/C27H22ClF2N7O3/c28-20-3-1-2-17(24(20)30)12-32-27(40)22-9-18(29)13-36(22)23(38)14-37-21-7-6-15(4-5-16-10-33-34-11-16)8-19(21)25(35-37)26(31)39/h1-3,6-8,10-11,18,22H,9,12-14H2,(H2,31,39)(H,32,40)(H,33,34)/t18-,22+/m1/s1
InChIKeyKFLDVROEFFEMQJ-GCJKJVERSA-N
XLogP2.31
TPSA139.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.97
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(1H-pyrazol-4-yl)ethynyl]indazole-3-carboxamide?
The IUPAC name of 1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(1H-pyrazol-4-yl)ethynyl]indazole-3-carboxamide (CID 118322962) is 1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(1H-pyrazol-4-yl)ethynyl]indazole-3-carboxamide.
What is the SMILES notation for 1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(1H-pyrazol-4-yl)ethynyl]indazole-3-carboxamide?
The canonical SMILES for 1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(1H-pyrazol-4-yl)ethynyl]indazole-3-carboxamide is NC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccc(C#Cc3cn[nH]c3)cc12.
What is the InChIKey of 1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(1H-pyrazol-4-yl)ethynyl]indazole-3-carboxamide?
The InChIKey is KFLDVROEFFEMQJ-GCJKJVERSA-N. The full InChI is InChI=1S/C27H22ClF2N7O3/c28-20-3-1-2-17(24(20)30)12-32-27(40)22-9-18(29)13-36(22)23(38)14-37-21-7-6-15(4-5-16-10-33-34-11-16)8-19(21)25(35-37)26(31)39/h1-3,6-8,10-11,18,22H,9,12-14H2,(H2,31,39)(H,32,40)(H,33,34)/t18-,22+/m1/s1.
What are the key properties of 1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(1H-pyrazol-4-yl)ethynyl]indazole-3-carboxamide?
1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(1H-pyrazol-4-yl)ethynyl]indazole-3-carboxamide has a molecular weight of 565.97 g/mol, XLogP of 2.31, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(1H-pyrazol-4-yl)ethynyl]indazole-3-carboxamide is sourced from PubChem (CID 118322962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).