3-[2-(2-fluoro-3,5-dimethoxyphenyl)ethynyl]-5-(methylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide

C22H24FN5O4 — CID 138734859

IUPAC3-[2-(2-fluoro-3,5-dimethoxyphenyl)ethynyl]-5-(methylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide
SMILESC=CC(=O)N1CC[C@H](n2nc(C#Cc3cc(OC)cc(OC)c3F)c(C(N)=O)c2NC)C1
InChIInChI=1S/C22H24FN5O4/c1-5-18(29)27-9-8-14(12-27)28-22(25-2)19(21(24)30)16(26-28)7-6-13-10-15(31-3)11-17(32-4)20(13)23/h5,10-11,14,25H,1,8-9,12H2,2-4H3,(H2,24,30)/t14-/m0/s1
InChIKeySQWLAMPDACQYHL-AWEZNQCLSA-N
MW441.46 g/mol
LogP1.54
Rot. Bonds6

About 3-[2-(2-fluoro-3,5-dimethoxyphenyl)ethynyl]-5-(methylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide

3-[2-(2-fluoro-3,5-dimethoxyphenyl)ethynyl]-5-(methylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide (PubChem CID 138734859) has the molecular formula C22H24FN5O4 and a molecular weight of 441.46 g/mol. Its IUPAC name is 3-[2-(2-fluoro-3,5-dimethoxyphenyl)ethynyl]-5-(methylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-[2-(2-fluoro-3,5-dimethoxyphenyl)ethynyl]-5-(methylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide
PubChem CID138734859
Molecular FormulaC22H24FN5O4
Molecular Weight441.46 g/mol
Exact Mass441.18
IUPAC Name3-[2-(2-fluoro-3,5-dimethoxyphenyl)ethynyl]-5-(methylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide
SMILESC=CC(=O)N1CC[C@H](n2nc(C#Cc3cc(OC)cc(OC)c3F)c(C(N)=O)c2NC)C1
InChIInChI=1S/C22H24FN5O4/c1-5-18(29)27-9-8-14(12-27)28-22(25-2)19(21(24)30)16(26-28)7-6-13-10-15(31-3)11-17(32-4)20(13)23/h5,10-11,14,25H,1,8-9,12H2,2-4H3,(H2,24,30)/t14-/m0/s1
InChIKeySQWLAMPDACQYHL-AWEZNQCLSA-N
XLogP1.54
TPSA111.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.46
LogP ≤ 51.54
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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Related Compounds

Gunagratinib
CID 138734912
5-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-[(3S)-1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl]pyrazole-4-carboxamide
CID 138734827
3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-5-(2,2,2-trifluoroethylamino)pyrazole-4-carboxamide
CID 138734846
5-amino-3-[2-(2-fluoro-3,5-dimethoxyphenyl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide
CID 138734873
(R)-1-(1-acryloylpyrrolidin-3-yl)-5-amino-3-(4-(3-methoxyphenoxyl)phenyl)-1H-pyrazole-4-carboxamide
CID 75202758
5-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide
CID 134366040
5-Amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-(1-prop-2-enoylpiperidin-4-yl)pyrazole-4-carboxamide
CID 134366059
5-Amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-[(1-prop-2-enoylpyrrolidin-3-yl)methyl]pyrazole-4-carboxamide
CID 134366070
3-[2-(3,5-Dimethoxyphenyl)ethynyl]-1-(1-prop-2-enoylazetidin-3-yl)pyrazole-4-carboxamide
CID 134366085
5-Amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-(1-prop-2-enoylazetidin-3-yl)pyrazole-4-carboxamide
CID 134366110
3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-5-(2-pyrrolidin-1-ylethylamino)pyrazole-4-carboxamide
CID 138734828
3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-(oxan-4-ylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide
CID 138734829

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-fluoro-3,5-dimethoxyphenyl)ethynyl]-5-(methylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide?
The IUPAC name of 3-[2-(2-fluoro-3,5-dimethoxyphenyl)ethynyl]-5-(methylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide (CID 138734859) is 3-[2-(2-fluoro-3,5-dimethoxyphenyl)ethynyl]-5-(methylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-[2-(2-fluoro-3,5-dimethoxyphenyl)ethynyl]-5-(methylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide?
The canonical SMILES for 3-[2-(2-fluoro-3,5-dimethoxyphenyl)ethynyl]-5-(methylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide is C=CC(=O)N1CC[C@H](n2nc(C#Cc3cc(OC)cc(OC)c3F)c(C(N)=O)c2NC)C1.
What is the InChIKey of 3-[2-(2-fluoro-3,5-dimethoxyphenyl)ethynyl]-5-(methylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide?
The InChIKey is SQWLAMPDACQYHL-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H24FN5O4/c1-5-18(29)27-9-8-14(12-27)28-22(25-2)19(21(24)30)16(26-28)7-6-13-10-15(31-3)11-17(32-4)20(13)23/h5,10-11,14,25H,1,8-9,12H2,2-4H3,(H2,24,30)/t14-/m0/s1.
What are the key properties of 3-[2-(2-fluoro-3,5-dimethoxyphenyl)ethynyl]-5-(methylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide?
3-[2-(2-fluoro-3,5-dimethoxyphenyl)ethynyl]-5-(methylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide has a molecular weight of 441.46 g/mol, XLogP of 1.54, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-fluoro-3,5-dimethoxyphenyl)ethynyl]-5-(methylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 138734859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).