1-[(3S,4S)-4-(cyanomethyl)-1-(2,2-difluoropropanoyl)-3-fluoropiperidin-4-yl]-3-[(6-fluoro-3-pyridinyl)amino]pyrazole-4-carboxamide

C19H19F4N7O2 — CID 89473770

IUPAC1-[(3S,4S)-4-(cyanomethyl)-1-(2,2-difluoropropanoyl)-3-fluoropiperidin-4-yl]-3-[(6-fluoro-3-pyridinyl)amino]pyrazole-4-carboxamide
SMILESCC(F)(F)C(=O)N1CC[C@@](CC#N)(n2cc(C(N)=O)c(Nc3ccc(F)nc3)n2)[C@@H](F)C1
InChIInChI=1S/C19H19F4N7O2/c1-18(22,23)17(32)29-7-5-19(4-6-24,13(20)10-29)30-9-12(15(25)31)16(28-30)27-11-2-3-14(21)26-8-11/h2-3,8-9,13H,4-5,7,10H2,1H3,(H2,25,31)(H,27,28)/t13-,19+/m0/s1
InChIKeyYCMGUXRIFKZINL-ORAYPTAESA-N
MW453.40 g/mol
LogP2.09
Rot. Bonds6

About 1-[(3S,4S)-4-(cyanomethyl)-1-(2,2-difluoropropanoyl)-3-fluoropiperidin-4-yl]-3-[(6-fluoro-3-pyridinyl)amino]pyrazole-4-carboxamide

1-[(3S,4S)-4-(cyanomethyl)-1-(2,2-difluoropropanoyl)-3-fluoropiperidin-4-yl]-3-[(6-fluoro-3-pyridinyl)amino]pyrazole-4-carboxamide (PubChem CID 89473770) has the molecular formula C19H19F4N7O2 and a molecular weight of 453.40 g/mol. Its IUPAC name is 1-[(3S,4S)-4-(cyanomethyl)-1-(2,2-difluoropropanoyl)-3-fluoropiperidin-4-yl]-3-[(6-fluoro-3-pyridinyl)amino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(3S,4S)-4-(cyanomethyl)-1-(2,2-difluoropropanoyl)-3-fluoropiperidin-4-yl]-3-[(6-fluoro-3-pyridinyl)amino]pyrazole-4-carboxamide
PubChem CID89473770
Molecular FormulaC19H19F4N7O2
Molecular Weight453.40 g/mol
Exact Mass453.15
IUPAC Name1-[(3S,4S)-4-(cyanomethyl)-1-(2,2-difluoropropanoyl)-3-fluoropiperidin-4-yl]-3-[(6-fluoro-3-pyridinyl)amino]pyrazole-4-carboxamide
SMILESCC(F)(F)C(=O)N1CC[C@@](CC#N)(n2cc(C(N)=O)c(Nc3ccc(F)nc3)n2)[C@@H](F)C1
InChIInChI=1S/C19H19F4N7O2/c1-18(22,23)17(32)29-7-5-19(4-6-24,13(20)10-29)30-9-12(15(25)31)16(28-30)27-11-2-3-14(21)26-8-11/h2-3,8-9,13H,4-5,7,10H2,1H3,(H2,25,31)(H,27,28)/t13-,19+/m0/s1
InChIKeyYCMGUXRIFKZINL-ORAYPTAESA-N
XLogP2.09
TPSA129.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.40
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-4-(cyanomethyl)-1-(2,2-difluoropropanoyl)-3-fluoropiperidin-4-yl]-3-[(6-fluoro-3-pyridinyl)amino]pyrazole-4-carboxamide?
The IUPAC name of 1-[(3S,4S)-4-(cyanomethyl)-1-(2,2-difluoropropanoyl)-3-fluoropiperidin-4-yl]-3-[(6-fluoro-3-pyridinyl)amino]pyrazole-4-carboxamide (CID 89473770) is 1-[(3S,4S)-4-(cyanomethyl)-1-(2,2-difluoropropanoyl)-3-fluoropiperidin-4-yl]-3-[(6-fluoro-3-pyridinyl)amino]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(3S,4S)-4-(cyanomethyl)-1-(2,2-difluoropropanoyl)-3-fluoropiperidin-4-yl]-3-[(6-fluoro-3-pyridinyl)amino]pyrazole-4-carboxamide?
The canonical SMILES for 1-[(3S,4S)-4-(cyanomethyl)-1-(2,2-difluoropropanoyl)-3-fluoropiperidin-4-yl]-3-[(6-fluoro-3-pyridinyl)amino]pyrazole-4-carboxamide is CC(F)(F)C(=O)N1CC[C@@](CC#N)(n2cc(C(N)=O)c(Nc3ccc(F)nc3)n2)[C@@H](F)C1.
What is the InChIKey of 1-[(3S,4S)-4-(cyanomethyl)-1-(2,2-difluoropropanoyl)-3-fluoropiperidin-4-yl]-3-[(6-fluoro-3-pyridinyl)amino]pyrazole-4-carboxamide?
The InChIKey is YCMGUXRIFKZINL-ORAYPTAESA-N. The full InChI is InChI=1S/C19H19F4N7O2/c1-18(22,23)17(32)29-7-5-19(4-6-24,13(20)10-29)30-9-12(15(25)31)16(28-30)27-11-2-3-14(21)26-8-11/h2-3,8-9,13H,4-5,7,10H2,1H3,(H2,25,31)(H,27,28)/t13-,19+/m0/s1.
What are the key properties of 1-[(3S,4S)-4-(cyanomethyl)-1-(2,2-difluoropropanoyl)-3-fluoropiperidin-4-yl]-3-[(6-fluoro-3-pyridinyl)amino]pyrazole-4-carboxamide?
1-[(3S,4S)-4-(cyanomethyl)-1-(2,2-difluoropropanoyl)-3-fluoropiperidin-4-yl]-3-[(6-fluoro-3-pyridinyl)amino]pyrazole-4-carboxamide has a molecular weight of 453.40 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-4-(cyanomethyl)-1-(2,2-difluoropropanoyl)-3-fluoropiperidin-4-yl]-3-[(6-fluoro-3-pyridinyl)amino]pyrazole-4-carboxamide is sourced from PubChem (CID 89473770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).