3-[2-(5-chloro-7-cyclopropyl-1H-indazol-4-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide

C26H28ClN7O3 — CID 168927577

IUPAC3-[2-(5-chloro-7-cyclopropyl-1H-indazol-4-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
SMILESC=CC(=O)N1C[C@@H](n2nc(C#Cc3c(Cl)cc(C4CC4)c4[nH]ncc34)c(C(N)=O)c2NC)C[C@@H]1COC
InChIInChI=1S/C26H28ClN7O3/c1-4-22(35)33-12-15(9-16(33)13-37-3)34-26(29-2)23(25(28)36)21(32-34)8-7-17-19-11-30-31-24(19)18(10-20(17)27)14-5-6-14/h4,10-11,14-16,29H,1,5-6,9,12-13H2,2-3H3,(H2,28,36)(H,30,31)/t15-,16+/m0/s1
InChIKeyDMSQQPPKXUUEIX-JKSUJKDBSA-N
MW522.01 g/mol
LogP2.81
Rot. Bonds7

About 3-[2-(5-chloro-7-cyclopropyl-1H-indazol-4-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide

3-[2-(5-chloro-7-cyclopropyl-1H-indazol-4-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide (PubChem CID 168927577) has the molecular formula C26H28ClN7O3 and a molecular weight of 522.01 g/mol. Its IUPAC name is 3-[2-(5-chloro-7-cyclopropyl-1H-indazol-4-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-[2-(5-chloro-7-cyclopropyl-1H-indazol-4-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
PubChem CID168927577
Molecular FormulaC26H28ClN7O3
Molecular Weight522.01 g/mol
Exact Mass521.19
IUPAC Name3-[2-(5-chloro-7-cyclopropyl-1H-indazol-4-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
SMILESC=CC(=O)N1C[C@@H](n2nc(C#Cc3c(Cl)cc(C4CC4)c4[nH]ncc34)c(C(N)=O)c2NC)C[C@@H]1COC
InChIInChI=1S/C26H28ClN7O3/c1-4-22(35)33-12-15(9-16(33)13-37-3)34-26(29-2)23(25(28)36)21(32-34)8-7-17-19-11-30-31-24(19)18(10-20(17)27)14-5-6-14/h4,10-11,14-16,29H,1,5-6,9,12-13H2,2-3H3,(H2,28,36)(H,30,31)/t15-,16+/m0/s1
InChIKeyDMSQQPPKXUUEIX-JKSUJKDBSA-N
XLogP2.81
TPSA131.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.01
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-chloro-7-cyclopropyl-1H-indazol-4-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide?
The IUPAC name of 3-[2-(5-chloro-7-cyclopropyl-1H-indazol-4-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide (CID 168927577) is 3-[2-(5-chloro-7-cyclopropyl-1H-indazol-4-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide.
What is the SMILES notation for 3-[2-(5-chloro-7-cyclopropyl-1H-indazol-4-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide?
The canonical SMILES for 3-[2-(5-chloro-7-cyclopropyl-1H-indazol-4-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide is C=CC(=O)N1C[C@@H](n2nc(C#Cc3c(Cl)cc(C4CC4)c4[nH]ncc34)c(C(N)=O)c2NC)C[C@@H]1COC.
What is the InChIKey of 3-[2-(5-chloro-7-cyclopropyl-1H-indazol-4-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide?
The InChIKey is DMSQQPPKXUUEIX-JKSUJKDBSA-N. The full InChI is InChI=1S/C26H28ClN7O3/c1-4-22(35)33-12-15(9-16(33)13-37-3)34-26(29-2)23(25(28)36)21(32-34)8-7-17-19-11-30-31-24(19)18(10-20(17)27)14-5-6-14/h4,10-11,14-16,29H,1,5-6,9,12-13H2,2-3H3,(H2,28,36)(H,30,31)/t15-,16+/m0/s1.
What are the key properties of 3-[2-(5-chloro-7-cyclopropyl-1H-indazol-4-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide?
3-[2-(5-chloro-7-cyclopropyl-1H-indazol-4-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide has a molecular weight of 522.01 g/mol, XLogP of 2.81, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-chloro-7-cyclopropyl-1H-indazol-4-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide is sourced from PubChem (CID 168927577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).