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

C27H30FN7O3 — CID 168927593

IUPAC3-[2-(7-cyclopropyl-5-fluoro-1-methylindazol-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(F)cc(C4CC4)c4c3cnn4C)c(C(N)=O)c2NC)C[C@@H]1COC
InChIInChI=1S/C27H30FN7O3/c1-5-23(36)34-13-16(10-17(34)14-38-4)35-27(30-2)24(26(29)37)22(32-35)9-8-18-20-12-31-33(3)25(20)19(11-21(18)28)15-6-7-15/h5,11-12,15-17,30H,1,6-7,10,13-14H2,2-4H3,(H2,29,37)/t16-,17+/m0/s1
InChIKeyJAZLCGQLGYQOLV-DLBZAZTESA-N
MW519.58 g/mol
LogP2.30
Rot. Bonds7

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

3-[2-(7-cyclopropyl-5-fluoro-1-methylindazol-4-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide (PubChem CID 168927593) has the molecular formula C27H30FN7O3 and a molecular weight of 519.58 g/mol. Its IUPAC name is 3-[2-(7-cyclopropyl-5-fluoro-1-methylindazol-4-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-[2-(7-cyclopropyl-5-fluoro-1-methylindazol-4-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
PubChem CID168927593
Molecular FormulaC27H30FN7O3
Molecular Weight519.58 g/mol
Exact Mass519.24
IUPAC Name3-[2-(7-cyclopropyl-5-fluoro-1-methylindazol-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(F)cc(C4CC4)c4c3cnn4C)c(C(N)=O)c2NC)C[C@@H]1COC
InChIInChI=1S/C27H30FN7O3/c1-5-23(36)34-13-16(10-17(34)14-38-4)35-27(30-2)24(26(29)37)22(32-35)9-8-18-20-12-31-33(3)25(20)19(11-21(18)28)15-6-7-15/h5,11-12,15-17,30H,1,6-7,10,13-14H2,2-4H3,(H2,29,37)/t16-,17+/m0/s1
InChIKeyJAZLCGQLGYQOLV-DLBZAZTESA-N
XLogP2.30
TPSA120.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.58
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(7-cyclopropyl-5-fluoro-1-methylindazol-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-(7-cyclopropyl-5-fluoro-1-methylindazol-4-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide (CID 168927593) is 3-[2-(7-cyclopropyl-5-fluoro-1-methylindazol-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-(7-cyclopropyl-5-fluoro-1-methylindazol-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-(7-cyclopropyl-5-fluoro-1-methylindazol-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(F)cc(C4CC4)c4c3cnn4C)c(C(N)=O)c2NC)C[C@@H]1COC.
What is the InChIKey of 3-[2-(7-cyclopropyl-5-fluoro-1-methylindazol-4-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide?
The InChIKey is JAZLCGQLGYQOLV-DLBZAZTESA-N. The full InChI is InChI=1S/C27H30FN7O3/c1-5-23(36)34-13-16(10-17(34)14-38-4)35-27(30-2)24(26(29)37)22(32-35)9-8-18-20-12-31-33(3)25(20)19(11-21(18)28)15-6-7-15/h5,11-12,15-17,30H,1,6-7,10,13-14H2,2-4H3,(H2,29,37)/t16-,17+/m0/s1.
What are the key properties of 3-[2-(7-cyclopropyl-5-fluoro-1-methylindazol-4-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide?
3-[2-(7-cyclopropyl-5-fluoro-1-methylindazol-4-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide has a molecular weight of 519.58 g/mol, XLogP of 2.30, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(7-cyclopropyl-5-fluoro-1-methylindazol-4-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide is sourced from PubChem (CID 168927593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).