1-[(3S,4R)-4-cyanooxan-3-yl]-3-[[6-(difluoromethyl)-3-pyridinyl]amino]pyrazole-4-carboxamide

C16H16F2N6O2 — CID 90344045

IUPAC1-[(3S,4R)-4-cyanooxan-3-yl]-3-[[6-(difluoromethyl)-3-pyridinyl]amino]pyrazole-4-carboxamide
SMILESN#C[C@@H]1CCOC[C@H]1n1cc(C(N)=O)c(Nc2ccc(C(F)F)nc2)n1
InChIInChI=1S/C16H16F2N6O2/c17-14(18)12-2-1-10(6-21-12)22-16-11(15(20)25)7-24(23-16)13-8-26-4-3-9(13)5-19/h1-2,6-7,9,13-14H,3-4,8H2,(H2,20,25)(H,22,23)/t9-,13+/m0/s1
InChIKeyFGOADLLETGKXLH-TVQRCGJNSA-N
MW362.34 g/mol
LogP2.16
Rot. Bonds5

About 1-[(3S,4R)-4-cyanooxan-3-yl]-3-[[6-(difluoromethyl)-3-pyridinyl]amino]pyrazole-4-carboxamide

1-[(3S,4R)-4-cyanooxan-3-yl]-3-[[6-(difluoromethyl)-3-pyridinyl]amino]pyrazole-4-carboxamide (PubChem CID 90344045) has the molecular formula C16H16F2N6O2 and a molecular weight of 362.34 g/mol. Its IUPAC name is 1-[(3S,4R)-4-cyanooxan-3-yl]-3-[[6-(difluoromethyl)-3-pyridinyl]amino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(3S,4R)-4-cyanooxan-3-yl]-3-[[6-(difluoromethyl)-3-pyridinyl]amino]pyrazole-4-carboxamide
PubChem CID90344045
Molecular FormulaC16H16F2N6O2
Molecular Weight362.34 g/mol
Exact Mass362.13
IUPAC Name1-[(3S,4R)-4-cyanooxan-3-yl]-3-[[6-(difluoromethyl)-3-pyridinyl]amino]pyrazole-4-carboxamide
SMILESN#C[C@@H]1CCOC[C@H]1n1cc(C(N)=O)c(Nc2ccc(C(F)F)nc2)n1
InChIInChI=1S/C16H16F2N6O2/c17-14(18)12-2-1-10(6-21-12)22-16-11(15(20)25)7-24(23-16)13-8-26-4-3-9(13)5-19/h1-2,6-7,9,13-14H,3-4,8H2,(H2,20,25)(H,22,23)/t9-,13+/m0/s1
InChIKeyFGOADLLETGKXLH-TVQRCGJNSA-N
XLogP2.16
TPSA118.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.34
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-4-cyanooxan-3-yl]-3-[[6-(difluoromethyl)-3-pyridinyl]amino]pyrazole-4-carboxamide?
The IUPAC name of 1-[(3S,4R)-4-cyanooxan-3-yl]-3-[[6-(difluoromethyl)-3-pyridinyl]amino]pyrazole-4-carboxamide (CID 90344045) is 1-[(3S,4R)-4-cyanooxan-3-yl]-3-[[6-(difluoromethyl)-3-pyridinyl]amino]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(3S,4R)-4-cyanooxan-3-yl]-3-[[6-(difluoromethyl)-3-pyridinyl]amino]pyrazole-4-carboxamide?
The canonical SMILES for 1-[(3S,4R)-4-cyanooxan-3-yl]-3-[[6-(difluoromethyl)-3-pyridinyl]amino]pyrazole-4-carboxamide is N#C[C@@H]1CCOC[C@H]1n1cc(C(N)=O)c(Nc2ccc(C(F)F)nc2)n1.
What is the InChIKey of 1-[(3S,4R)-4-cyanooxan-3-yl]-3-[[6-(difluoromethyl)-3-pyridinyl]amino]pyrazole-4-carboxamide?
The InChIKey is FGOADLLETGKXLH-TVQRCGJNSA-N. The full InChI is InChI=1S/C16H16F2N6O2/c17-14(18)12-2-1-10(6-21-12)22-16-11(15(20)25)7-24(23-16)13-8-26-4-3-9(13)5-19/h1-2,6-7,9,13-14H,3-4,8H2,(H2,20,25)(H,22,23)/t9-,13+/m0/s1.
What are the key properties of 1-[(3S,4R)-4-cyanooxan-3-yl]-3-[[6-(difluoromethyl)-3-pyridinyl]amino]pyrazole-4-carboxamide?
1-[(3S,4R)-4-cyanooxan-3-yl]-3-[[6-(difluoromethyl)-3-pyridinyl]amino]pyrazole-4-carboxamide has a molecular weight of 362.34 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-4-cyanooxan-3-yl]-3-[[6-(difluoromethyl)-3-pyridinyl]amino]pyrazole-4-carboxamide is sourced from PubChem (CID 90344045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).