1-[(3R,4S)-4-cyanooxan-3-yl]-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]amino]pyrazole-4-carboxamide

C17H17F3N6O3 — CID 90343450

IUPAC1-[(3R,4S)-4-cyanooxan-3-yl]-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]amino]pyrazole-4-carboxamide
SMILESN#C[C@H]1CCOC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(OCC(F)(F)F)nc2)n1
InChIInChI=1S/C17H17F3N6O3/c18-17(19,20)9-29-14-2-1-11(6-23-14)24-16-12(15(22)27)7-26(25-16)13-8-28-4-3-10(13)5-21/h1-2,6-7,10,13H,3-4,8-9H2,(H2,22,27)(H,24,25)/t10-,13+/m1/s1
InChIKeyPCCLNCKBFNSUFE-MFKMUULPSA-N
MW410.36 g/mol
LogP2.16
Rot. Bonds6

About 1-[(3R,4S)-4-cyanooxan-3-yl]-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]amino]pyrazole-4-carboxamide

1-[(3R,4S)-4-cyanooxan-3-yl]-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]amino]pyrazole-4-carboxamide (PubChem CID 90343450) has the molecular formula C17H17F3N6O3 and a molecular weight of 410.36 g/mol. Its IUPAC name is 1-[(3R,4S)-4-cyanooxan-3-yl]-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]amino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(3R,4S)-4-cyanooxan-3-yl]-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]amino]pyrazole-4-carboxamide
PubChem CID90343450
Molecular FormulaC17H17F3N6O3
Molecular Weight410.36 g/mol
Exact Mass410.13
IUPAC Name1-[(3R,4S)-4-cyanooxan-3-yl]-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]amino]pyrazole-4-carboxamide
SMILESN#C[C@H]1CCOC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(OCC(F)(F)F)nc2)n1
InChIInChI=1S/C17H17F3N6O3/c18-17(19,20)9-29-14-2-1-11(6-23-14)24-16-12(15(22)27)7-26(25-16)13-8-28-4-3-10(13)5-21/h1-2,6-7,10,13H,3-4,8-9H2,(H2,22,27)(H,24,25)/t10-,13+/m1/s1
InChIKeyPCCLNCKBFNSUFE-MFKMUULPSA-N
XLogP2.16
TPSA128.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.36
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[(3R,4S)-4-cyanooxan-3-yl]-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]amino]pyrazole-4-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

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(7S)-10-fluorospiro[14-oxa-2,5,12,17,21,22,25-heptazapentacyclo[17.5.2.02,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene-16,1'-cyclopropane]-18-one
CID 146531007
1-[(3R,4S)-4-cyanooxan-3-yl]-3-[4-(difluoromethoxy)anilino]pyrazole-4-carboxamide
CID 137660124
1-[4-(Cyanomethyl)-1-(5-methoxy-3-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 71534826
1-[4-(Cyanomethyl)-1-(2-methoxy-4-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 71537648
1-[4-(Cyanomethyl)-1-[6-(difluoromethoxy)pyridin-3-yl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 71537940
1-[4-(Cyanomethyl)-1-[5-(difluoromethoxy)pyridin-2-yl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 71538220
1-[4-(Cyanomethyl)-1-(6-methoxy-3-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 71538761
1-[(3R,4S)-4-cyanooxan-3-yl]-3-[(6-fluoro-3-pyridinyl)amino]pyrazole-4-carboxamide
CID 89470512
1-[(3R,4S)-4-cyanooxan-3-yl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide
CID 89470735
1-[(3R,4S)-4-cyanooxan-3-yl]-3-[[6-(trifluoromethyl)pyridin-3-yl]amino]pyrazole-4-carboxamide
CID 89470851
1-[4-(Cyanomethyl)-1-(furan-2-ylmethyl)piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
CID 89473523

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-4-cyanooxan-3-yl]-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]amino]pyrazole-4-carboxamide?
The IUPAC name of 1-[(3R,4S)-4-cyanooxan-3-yl]-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]amino]pyrazole-4-carboxamide (CID 90343450) is 1-[(3R,4S)-4-cyanooxan-3-yl]-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]amino]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(3R,4S)-4-cyanooxan-3-yl]-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]amino]pyrazole-4-carboxamide?
The canonical SMILES for 1-[(3R,4S)-4-cyanooxan-3-yl]-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]amino]pyrazole-4-carboxamide is N#C[C@H]1CCOC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(OCC(F)(F)F)nc2)n1.
What is the InChIKey of 1-[(3R,4S)-4-cyanooxan-3-yl]-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]amino]pyrazole-4-carboxamide?
The InChIKey is PCCLNCKBFNSUFE-MFKMUULPSA-N. The full InChI is InChI=1S/C17H17F3N6O3/c18-17(19,20)9-29-14-2-1-11(6-23-14)24-16-12(15(22)27)7-26(25-16)13-8-28-4-3-10(13)5-21/h1-2,6-7,10,13H,3-4,8-9H2,(H2,22,27)(H,24,25)/t10-,13+/m1/s1.
What are the key properties of 1-[(3R,4S)-4-cyanooxan-3-yl]-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]amino]pyrazole-4-carboxamide?
1-[(3R,4S)-4-cyanooxan-3-yl]-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]amino]pyrazole-4-carboxamide has a molecular weight of 410.36 g/mol, XLogP of 2.16, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-4-cyanooxan-3-yl]-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]amino]pyrazole-4-carboxamide is sourced from PubChem (CID 90343450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).