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

C17H21F2N5O3 — CID 162380897

IUPAC1-[(3S,5R)-5-(1,1-difluoroethoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide
SMILESC#Cc1nn([C@H]2C[C@H](COC(C)(F)F)N(C(=O)C=C)C2)c(NC)c1C(N)=O
InChIInChI=1S/C17H21F2N5O3/c1-5-12-14(15(20)26)16(21-4)24(22-12)10-7-11(9-27-17(3,18)19)23(8-10)13(25)6-2/h1,6,10-11,21H,2,7-9H2,3-4H3,(H2,20,26)/t10-,11+/m0/s1
InChIKeyONOSXBFYWDBVII-WDEREUQCSA-N
MW381.38 g/mol
LogP0.96
Rot. Bonds7

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

1-[(3S,5R)-5-(1,1-difluoroethoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide (PubChem CID 162380897) has the molecular formula C17H21F2N5O3 and a molecular weight of 381.38 g/mol. Its IUPAC name is 1-[(3S,5R)-5-(1,1-difluoroethoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(3S,5R)-5-(1,1-difluoroethoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide
PubChem CID162380897
Molecular FormulaC17H21F2N5O3
Molecular Weight381.38 g/mol
Exact Mass381.16
IUPAC Name1-[(3S,5R)-5-(1,1-difluoroethoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide
SMILESC#Cc1nn([C@H]2C[C@H](COC(C)(F)F)N(C(=O)C=C)C2)c(NC)c1C(N)=O
InChIInChI=1S/C17H21F2N5O3/c1-5-12-14(15(20)26)16(21-4)24(22-12)10-7-11(9-27-17(3,18)19)23(8-10)13(25)6-2/h1,6,10-11,21H,2,7-9H2,3-4H3,(H2,20,26)/t10-,11+/m0/s1
InChIKeyONOSXBFYWDBVII-WDEREUQCSA-N
XLogP0.96
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.38
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

CID 162381045
CID 162381045
1-[(3S,5R)-5-(difluoromethyl)-1-prop-2-enoylpyrrolidin-3-yl]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide
CID 162381047
3-ethynyl-5-(methylamino)-1-[(3S,5R)-1-prop-2-enoyl-5-(trifluoromethoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide
CID 162381226
3-ethynyl-1-[(3S,5R)-5-(fluoromethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
CID 162381411
3-ethynyl-1-[(3S,5S)-5-(fluoromethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
CID 162381629
1-[(3S,5R)-5-(difluoromethoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide
CID 162381702
CID 162381863
CID 162381863
1-[(3S,5R)-5-(difluoromethoxymethyl)pyrrolidin-3-yl]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide
CID 162381884
tert-butyl (2R,4S)-4-[4-carbamoyl-3-ethynyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(difluoromethoxymethyl)pyrrolidine-1-carboxylate
CID 164780250
3-ethynyl-1-[(5E)-5-(methoxymethylidene)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
CID 162380681
3-ethynyl-5-(methylamino)-1-[(3S,5R)-5-methyl-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide
CID 162380690
CID 162380746
CID 162380746

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,5R)-5-(1,1-difluoroethoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide?
The IUPAC name of 1-[(3S,5R)-5-(1,1-difluoroethoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide (CID 162380897) is 1-[(3S,5R)-5-(1,1-difluoroethoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(3S,5R)-5-(1,1-difluoroethoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide?
The canonical SMILES for 1-[(3S,5R)-5-(1,1-difluoroethoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide is C#Cc1nn([C@H]2C[C@H](COC(C)(F)F)N(C(=O)C=C)C2)c(NC)c1C(N)=O.
What is the InChIKey of 1-[(3S,5R)-5-(1,1-difluoroethoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide?
The InChIKey is ONOSXBFYWDBVII-WDEREUQCSA-N. The full InChI is InChI=1S/C17H21F2N5O3/c1-5-12-14(15(20)26)16(21-4)24(22-12)10-7-11(9-27-17(3,18)19)23(8-10)13(25)6-2/h1,6,10-11,21H,2,7-9H2,3-4H3,(H2,20,26)/t10-,11+/m0/s1.
What are the key properties of 1-[(3S,5R)-5-(1,1-difluoroethoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide?
1-[(3S,5R)-5-(1,1-difluoroethoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide has a molecular weight of 381.38 g/mol, XLogP of 0.96, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,5R)-5-(1,1-difluoroethoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide is sourced from PubChem (CID 162380897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).