1-[(1S,4R)-2-cyano-4-[[(1S)-1-cyclopropylethyl]amino]cyclohexyl]-3-[[6-(difluoromethoxy)-3-pyridinyl]amino]pyrazole-4-carboxamide

C22H27F2N7O2 — CID 130286064

IUPAC1-[(1S,4R)-2-cyano-4-[[(1S)-1-cyclopropylethyl]amino]cyclohexyl]-3-[[6-(difluoromethoxy)-3-pyridinyl]amino]pyrazole-4-carboxamide
SMILESC[C@H](N[C@@H]1CC[C@H](n2cc(C(N)=O)c(Nc3ccc(OC(F)F)nc3)n2)C(C#N)C1)C1CC1
InChIInChI=1S/C22H27F2N7O2/c1-12(13-2-3-13)28-15-4-6-18(14(8-15)9-25)31-11-17(20(26)32)21(30-31)29-16-5-7-19(27-10-16)33-22(23)24/h5,7,10-15,18,22,28H,2-4,6,8H2,1H3,(H2,26,32)(H,29,30)/t12-,14?,15+,18-/m0/s1
InChIKeyONNCIMOHROOKTH-CHKYEZHNSA-N
MW459.50 g/mol
LogP3.34
Rot. Bonds9

About 1-[(1S,4R)-2-cyano-4-[[(1S)-1-cyclopropylethyl]amino]cyclohexyl]-3-[[6-(difluoromethoxy)-3-pyridinyl]amino]pyrazole-4-carboxamide

1-[(1S,4R)-2-cyano-4-[[(1S)-1-cyclopropylethyl]amino]cyclohexyl]-3-[[6-(difluoromethoxy)-3-pyridinyl]amino]pyrazole-4-carboxamide (PubChem CID 130286064) has the molecular formula C22H27F2N7O2 and a molecular weight of 459.50 g/mol. Its IUPAC name is 1-[(1S,4R)-2-cyano-4-[[(1S)-1-cyclopropylethyl]amino]cyclohexyl]-3-[[6-(difluoromethoxy)-3-pyridinyl]amino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(1S,4R)-2-cyano-4-[[(1S)-1-cyclopropylethyl]amino]cyclohexyl]-3-[[6-(difluoromethoxy)-3-pyridinyl]amino]pyrazole-4-carboxamide
PubChem CID130286064
Molecular FormulaC22H27F2N7O2
Molecular Weight459.50 g/mol
Exact Mass459.22
IUPAC Name1-[(1S,4R)-2-cyano-4-[[(1S)-1-cyclopropylethyl]amino]cyclohexyl]-3-[[6-(difluoromethoxy)-3-pyridinyl]amino]pyrazole-4-carboxamide
SMILESC[C@H](N[C@@H]1CC[C@H](n2cc(C(N)=O)c(Nc3ccc(OC(F)F)nc3)n2)C(C#N)C1)C1CC1
InChIInChI=1S/C22H27F2N7O2/c1-12(13-2-3-13)28-15-4-6-18(14(8-15)9-25)31-11-17(20(26)32)21(30-31)29-16-5-7-19(27-10-16)33-22(23)24/h5,7,10-15,18,22,28H,2-4,6,8H2,1H3,(H2,26,32)(H,29,30)/t12-,14?,15+,18-/m0/s1
InChIKeyONNCIMOHROOKTH-CHKYEZHNSA-N
XLogP3.34
TPSA130.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[(1S,4R)-2-cyano-4-[[(1S)-1-cyclopropylethyl]amino]cyclohexyl]-3-[[6-(difluoromethoxy)-3-pyridinyl]amino]pyrazole-4-carboxamide with MolForge

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Related Compounds

1-[(1R,2R,4S)-2-cyano-4-(dimethylamino)cyclohexyl]-3-[[6-(difluoromethoxy)-3-pyridinyl]amino]pyrazole-4-carboxamide
CID 90367258
1-[(1R,2R)-2-cyanocyclohexyl]-3-[[6-(difluoromethoxy)-3-pyridinyl]amino]pyrazole-4-carboxamide
CID 134142644
3-(4-chloro-3-fluoroanilino)-1-[(1S,2S,4S)-2-cyano-4-[[(1S)-1-cyclopropylethyl]amino]cyclohexyl]pyrazole-4-carboxamide
CID 89471148
1-[(1S,2S,4S)-2-cyano-4-(methylamino)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 89471480
1-[2-cyano-4-[(1-cyclopropyl-2,2,2-trifluoroethyl)amino]cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide
CID 89464083
3-(4-chloroanilino)-1-[(1S,2S,4S)-2-cyano-4-(methylamino)cyclohexyl]pyrazole-4-carboxamide
CID 89471121
1-[(1S,4R)-2-cyano-4-hydroxycyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 130284723
1-[(1S,2S,4R)-4-(tert-butylamino)-2-cyanocyclohexyl]-3-[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]anilino]pyrazole-4-carboxamide
CID 89471505
1-[(1S,2S,4R)-4-(azetidin-1-yl)-2-cyanocyclohexyl]-3-[[6-(difluoromethyl)-3-pyridinyl]amino]pyrazole-4-carboxamide
CID 89471508
1-[(1S)-2-cyano-4-methylcyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 130286232
1-[2-cyano-4-(cyclopropylamino)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
CID 123678646
1-[(2S,4S)-4-amino-2-cyanocyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 90367381

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4R)-2-cyano-4-[[(1S)-1-cyclopropylethyl]amino]cyclohexyl]-3-[[6-(difluoromethoxy)-3-pyridinyl]amino]pyrazole-4-carboxamide?
The IUPAC name of 1-[(1S,4R)-2-cyano-4-[[(1S)-1-cyclopropylethyl]amino]cyclohexyl]-3-[[6-(difluoromethoxy)-3-pyridinyl]amino]pyrazole-4-carboxamide (CID 130286064) is 1-[(1S,4R)-2-cyano-4-[[(1S)-1-cyclopropylethyl]amino]cyclohexyl]-3-[[6-(difluoromethoxy)-3-pyridinyl]amino]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(1S,4R)-2-cyano-4-[[(1S)-1-cyclopropylethyl]amino]cyclohexyl]-3-[[6-(difluoromethoxy)-3-pyridinyl]amino]pyrazole-4-carboxamide?
The canonical SMILES for 1-[(1S,4R)-2-cyano-4-[[(1S)-1-cyclopropylethyl]amino]cyclohexyl]-3-[[6-(difluoromethoxy)-3-pyridinyl]amino]pyrazole-4-carboxamide is C[C@H](N[C@@H]1CC[C@H](n2cc(C(N)=O)c(Nc3ccc(OC(F)F)nc3)n2)C(C#N)C1)C1CC1.
What is the InChIKey of 1-[(1S,4R)-2-cyano-4-[[(1S)-1-cyclopropylethyl]amino]cyclohexyl]-3-[[6-(difluoromethoxy)-3-pyridinyl]amino]pyrazole-4-carboxamide?
The InChIKey is ONNCIMOHROOKTH-CHKYEZHNSA-N. The full InChI is InChI=1S/C22H27F2N7O2/c1-12(13-2-3-13)28-15-4-6-18(14(8-15)9-25)31-11-17(20(26)32)21(30-31)29-16-5-7-19(27-10-16)33-22(23)24/h5,7,10-15,18,22,28H,2-4,6,8H2,1H3,(H2,26,32)(H,29,30)/t12-,14?,15+,18-/m0/s1.
What are the key properties of 1-[(1S,4R)-2-cyano-4-[[(1S)-1-cyclopropylethyl]amino]cyclohexyl]-3-[[6-(difluoromethoxy)-3-pyridinyl]amino]pyrazole-4-carboxamide?
1-[(1S,4R)-2-cyano-4-[[(1S)-1-cyclopropylethyl]amino]cyclohexyl]-3-[[6-(difluoromethoxy)-3-pyridinyl]amino]pyrazole-4-carboxamide has a molecular weight of 459.50 g/mol, XLogP of 3.34, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,4R)-2-cyano-4-[[(1S)-1-cyclopropylethyl]amino]cyclohexyl]-3-[[6-(difluoromethoxy)-3-pyridinyl]amino]pyrazole-4-carboxamide is sourced from PubChem (CID 130286064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).