cis-(1S,2R)-2-[3-cyclopropyl-4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]-1-methylcyclopropane-1-carbonitrile

C18H20F3N7 — CID 146565751

IUPACcis-(1S,2R)-2-[3-cyclopropyl-4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]-1-methylcyclopropane-1-carbonitrile
SMILESCCNc1nc(Nc2cn([C@@H]3C[C@]3(C)C#N)nc2C2CC2)ncc1C(F)(F)F
InChIInChI=1S/C18H20F3N7/c1-3-23-15-11(18(19,20)21)7-24-16(26-15)25-12-8-28(13-6-17(13,2)9-22)27-14(12)10-4-5-10/h7-8,10,13H,3-6H2,1-2H3,(H2,23,24,25,26)/t13-,17-/m1/s1
InChIKeyCLDYFUCIXWARDB-CXAGYDPISA-N
MW391.40 g/mol
LogP4.22
Rot. Bonds6

About cis-(1S,2R)-2-[3-cyclopropyl-4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]-1-methylcyclopropane-1-carbonitrile

cis-(1S,2R)-2-[3-cyclopropyl-4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]-1-methylcyclopropane-1-carbonitrile (PubChem CID 146565751) has the molecular formula C18H20F3N7 and a molecular weight of 391.40 g/mol. Its IUPAC name is cis-(1S,2R)-2-[3-cyclopropyl-4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]-1-methylcyclopropane-1-carbonitrile.

Molecular Properties

Compound Namecis-(1S,2R)-2-[3-cyclopropyl-4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]-1-methylcyclopropane-1-carbonitrile
PubChem CID146565751
Molecular FormulaC18H20F3N7
Molecular Weight391.40 g/mol
Exact Mass391.17
IUPAC Namecis-(1S,2R)-2-[3-cyclopropyl-4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]-1-methylcyclopropane-1-carbonitrile
SMILESCCNc1nc(Nc2cn([C@@H]3C[C@]3(C)C#N)nc2C2CC2)ncc1C(F)(F)F
InChIInChI=1S/C18H20F3N7/c1-3-23-15-11(18(19,20)21)7-24-16(26-15)25-12-8-28(13-6-17(13,2)9-22)27-14(12)10-4-5-10/h7-8,10,13H,3-6H2,1-2H3,(H2,23,24,25,26)/t13-,17-/m1/s1
InChIKeyCLDYFUCIXWARDB-CXAGYDPISA-N
XLogP4.22
TPSA91.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.40
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze cis-(1S,2R)-2-[3-cyclopropyl-4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]-1-methylcyclopropane-1-carbonitrile with MolForge

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Related Compounds

2-N-[3-cyclopropyl-1-[(1S,2R)-2-methylcyclopropyl]pyrazol-4-yl]-4-N-ethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 146606632
2-N-[3-cyclopropyl-1-[(1S,2R)-2-methylcyclopropyl]pyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 155461424
2-N-(3-cyclobutyl-1-cyclopropylpyrazol-4-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 162606931
cis-(1R,2S)-2-[4-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]-1-methylcyclopropane-1-carbonitrile
CID 164962715
2-N-[1-[(7R)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-7-yl]-3-methylpyrazol-4-yl]-4-N-ethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 140943539
4-N-ethyl-2-N-[3-methyl-1-[(4R)-1,4,5,6-tetrahydrocyclopenta[d]imidazol-4-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 166595973
(2S)-2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]cyclopropane-1-carbonitrile
CID 146606155
2-N-[3-chloro-1-[(7R)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-7-yl]pyrazol-4-yl]-4-N-ethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 140943343
4-N-ethyl-2-N-[5-methyl-1-[(2R)-2-methylcyclopropyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 146606154
2-N-[1-[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-3-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 134277983
2-N-(2-cyclopropylpyrazol-3-yl)-4-N-ethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 145419813
4-N-ethyl-2-N-(5-methyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;formonitrile;methylcyclopropane
CID 142483327

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[3-cyclopropyl-4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]-1-methylcyclopropane-1-carbonitrile?
The IUPAC name of cis-(1S,2R)-2-[3-cyclopropyl-4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]-1-methylcyclopropane-1-carbonitrile (CID 146565751) is cis-(1S,2R)-2-[3-cyclopropyl-4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]-1-methylcyclopropane-1-carbonitrile.
What is the SMILES notation for cis-(1S,2R)-2-[3-cyclopropyl-4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]-1-methylcyclopropane-1-carbonitrile?
The canonical SMILES for cis-(1S,2R)-2-[3-cyclopropyl-4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]-1-methylcyclopropane-1-carbonitrile is CCNc1nc(Nc2cn([C@@H]3C[C@]3(C)C#N)nc2C2CC2)ncc1C(F)(F)F.
What is the InChIKey of cis-(1S,2R)-2-[3-cyclopropyl-4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]-1-methylcyclopropane-1-carbonitrile?
The InChIKey is CLDYFUCIXWARDB-CXAGYDPISA-N. The full InChI is InChI=1S/C18H20F3N7/c1-3-23-15-11(18(19,20)21)7-24-16(26-15)25-12-8-28(13-6-17(13,2)9-22)27-14(12)10-4-5-10/h7-8,10,13H,3-6H2,1-2H3,(H2,23,24,25,26)/t13-,17-/m1/s1.
What are the key properties of cis-(1S,2R)-2-[3-cyclopropyl-4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]-1-methylcyclopropane-1-carbonitrile?
cis-(1S,2R)-2-[3-cyclopropyl-4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]-1-methylcyclopropane-1-carbonitrile has a molecular weight of 391.40 g/mol, XLogP of 4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[3-cyclopropyl-4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]-1-methylcyclopropane-1-carbonitrile is sourced from PubChem (CID 146565751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).