3-[2-(1-butyl-5-chloro-7-cyclopropylindazol-4-yl)ethynyl]-5-(methylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide

C28H32ClN7O2 — CID 168927639

IUPAC3-[2-(1-butyl-5-chloro-7-cyclopropylindazol-4-yl)ethynyl]-5-(methylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide
SMILESC=CC(=O)N1CC[C@H](n2nc(C#Cc3c(Cl)cc(C4CC4)c4c3cnn4CCCC)c(C(N)=O)c2NC)C1
InChIInChI=1S/C28H32ClN7O2/c1-4-6-12-35-26-20(17-7-8-17)14-22(29)19(21(26)15-32-35)9-10-23-25(27(30)38)28(31-3)36(33-23)18-11-13-34(16-18)24(37)5-2/h5,14-15,17-18,31H,2,4,6-8,11-13,16H2,1,3H3,(H2,30,38)/t18-/m0/s1
InChIKeyMLPSRDZELVNYRE-SFHVURJKSA-N
MW534.06 g/mol
LogP4.06
Rot. Bonds8

About 3-[2-(1-butyl-5-chloro-7-cyclopropylindazol-4-yl)ethynyl]-5-(methylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide

3-[2-(1-butyl-5-chloro-7-cyclopropylindazol-4-yl)ethynyl]-5-(methylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide (PubChem CID 168927639) has the molecular formula C28H32ClN7O2 and a molecular weight of 534.06 g/mol. Its IUPAC name is 3-[2-(1-butyl-5-chloro-7-cyclopropylindazol-4-yl)ethynyl]-5-(methylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-[2-(1-butyl-5-chloro-7-cyclopropylindazol-4-yl)ethynyl]-5-(methylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide
PubChem CID168927639
Molecular FormulaC28H32ClN7O2
Molecular Weight534.06 g/mol
Exact Mass533.23
IUPAC Name3-[2-(1-butyl-5-chloro-7-cyclopropylindazol-4-yl)ethynyl]-5-(methylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide
SMILESC=CC(=O)N1CC[C@H](n2nc(C#Cc3c(Cl)cc(C4CC4)c4c3cnn4CCCC)c(C(N)=O)c2NC)C1
InChIInChI=1S/C28H32ClN7O2/c1-4-6-12-35-26-20(17-7-8-17)14-22(29)19(21(26)15-32-35)9-10-23-25(27(30)38)28(31-3)36(33-23)18-11-13-34(16-18)24(37)5-2/h5,14-15,17-18,31H,2,4,6-8,11-13,16H2,1,3H3,(H2,30,38)/t18-/m0/s1
InChIKeyMLPSRDZELVNYRE-SFHVURJKSA-N
XLogP4.06
TPSA111.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.06
LogP ≤ 54.06
H-Bond Donors ≤ 52
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-(1-butyl-5-chloro-7-cyclopropylindazol-4-yl)ethynyl]-5-(methylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide?
The IUPAC name of 3-[2-(1-butyl-5-chloro-7-cyclopropylindazol-4-yl)ethynyl]-5-(methylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide (CID 168927639) is 3-[2-(1-butyl-5-chloro-7-cyclopropylindazol-4-yl)ethynyl]-5-(methylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-[2-(1-butyl-5-chloro-7-cyclopropylindazol-4-yl)ethynyl]-5-(methylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide?
The canonical SMILES for 3-[2-(1-butyl-5-chloro-7-cyclopropylindazol-4-yl)ethynyl]-5-(methylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide is C=CC(=O)N1CC[C@H](n2nc(C#Cc3c(Cl)cc(C4CC4)c4c3cnn4CCCC)c(C(N)=O)c2NC)C1.
What is the InChIKey of 3-[2-(1-butyl-5-chloro-7-cyclopropylindazol-4-yl)ethynyl]-5-(methylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide?
The InChIKey is MLPSRDZELVNYRE-SFHVURJKSA-N. The full InChI is InChI=1S/C28H32ClN7O2/c1-4-6-12-35-26-20(17-7-8-17)14-22(29)19(21(26)15-32-35)9-10-23-25(27(30)38)28(31-3)36(33-23)18-11-13-34(16-18)24(37)5-2/h5,14-15,17-18,31H,2,4,6-8,11-13,16H2,1,3H3,(H2,30,38)/t18-/m0/s1.
What are the key properties of 3-[2-(1-butyl-5-chloro-7-cyclopropylindazol-4-yl)ethynyl]-5-(methylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide?
3-[2-(1-butyl-5-chloro-7-cyclopropylindazol-4-yl)ethynyl]-5-(methylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide has a molecular weight of 534.06 g/mol, XLogP of 4.06, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-butyl-5-chloro-7-cyclopropylindazol-4-yl)ethynyl]-5-(methylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 168927639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).