(1S,2R,3S,4S)-3-[[2-[[(3S)-1-acetylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-6-phenylbicyclo[2.2.1]hept-5-ene-2-carboxamide

C26H29F3N6O2 — CID 126549539

IUPAC(1S,2R,3S,4S)-3-[[2-[[(3S)-1-acetylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-6-phenylbicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCC(=O)N1CCC[C@H](Nc2ncc(C(F)(F)F)c(N[C@@H]3[C@H](C(N)=O)[C@@H]4C[C@H]3C=C4c3ccccc3)n2)C1
InChIInChI=1S/C26H29F3N6O2/c1-14(36)35-9-5-8-17(13-35)32-25-31-12-20(26(27,28)29)24(34-25)33-22-16-10-18(15-6-3-2-4-7-15)19(11-16)21(22)23(30)37/h2-4,6-7,10,12,16-17,19,21-22H,5,8-9,11,13H2,1H3,(H2,30,37)(H2,31,32,33,34)/t16-,17+,19-,21-,22+/m1/s1
InChIKeyVPZCCERTONCBQC-VVMYPULBSA-N
MW514.55 g/mol
LogP3.53
Rot. Bonds6

About (1S,2R,3S,4S)-3-[[2-[[(3S)-1-acetylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-6-phenylbicyclo[2.2.1]hept-5-ene-2-carboxamide

(1S,2R,3S,4S)-3-[[2-[[(3S)-1-acetylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-6-phenylbicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 126549539) has the molecular formula C26H29F3N6O2 and a molecular weight of 514.55 g/mol. Its IUPAC name is (1S,2R,3S,4S)-3-[[2-[[(3S)-1-acetylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-6-phenylbicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound Name(1S,2R,3S,4S)-3-[[2-[[(3S)-1-acetylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-6-phenylbicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID126549539
Molecular FormulaC26H29F3N6O2
Molecular Weight514.55 g/mol
Exact Mass514.23
IUPAC Name(1S,2R,3S,4S)-3-[[2-[[(3S)-1-acetylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-6-phenylbicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCC(=O)N1CCC[C@H](Nc2ncc(C(F)(F)F)c(N[C@@H]3[C@H](C(N)=O)[C@@H]4C[C@H]3C=C4c3ccccc3)n2)C1
InChIInChI=1S/C26H29F3N6O2/c1-14(36)35-9-5-8-17(13-35)32-25-31-12-20(26(27,28)29)24(34-25)33-22-16-10-18(15-6-3-2-4-7-15)19(11-16)21(22)23(30)37/h2-4,6-7,10,12,16-17,19,21-22H,5,8-9,11,13H2,1H3,(H2,30,37)(H2,31,32,33,34)/t16-,17+,19-,21-,22+/m1/s1
InChIKeyVPZCCERTONCBQC-VVMYPULBSA-N
XLogP3.53
TPSA113.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.55
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (1S,2R,3S,4S)-3-[[2-[[(3S)-1-acetylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-6-phenylbicyclo[2.2.1]hept-5-ene-2-carboxamide with MolForge

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Related Compounds

N-[2-[[2-[[(3S)-1-acetylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-2-phenylacetamide
CID 129132605
N-[2-[[2-[[(3S)-1-acetylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-2-fluoroacetamide
CID 144683376
N-[2-[[2-[(1-acetylpiperidin-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]propanamide
CID 90331251
N-[(1S,2S)-2-[[2-[(1-acetylpiperidin-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentyl]prop-2-enamide
CID 90331432
N-[(1S,2R)-2-[[2-[[(3S)-1-acetylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentyl]propanamide
CID 129132689
3-[[4-[2-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxamide
CID 90330684
2-chloro-N-[2-[[2-[[(3S)-1-(2-hydroxyacetyl)piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]acetamide
CID 90339028
N-[(2R)-2-[[2-[[(3S)-1-(2-hydroxyacetyl)piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]but-2-ynamide
CID 129132460
1-[3-[(3-phenyl-1,2,4-oxadiazol-5-yl)amino]piperidin-1-yl]ethanone
CID 122569461
3-[[4-[4-cyclobutyl-2-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxamide
CID 123647137
tert-butyl 3-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate
CID 175226437
(1R,2S,3R,4S)-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxamide
CID 70690992

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4S)-3-[[2-[[(3S)-1-acetylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-6-phenylbicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of (1S,2R,3S,4S)-3-[[2-[[(3S)-1-acetylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-6-phenylbicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 126549539) is (1S,2R,3S,4S)-3-[[2-[[(3S)-1-acetylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-6-phenylbicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for (1S,2R,3S,4S)-3-[[2-[[(3S)-1-acetylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-6-phenylbicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for (1S,2R,3S,4S)-3-[[2-[[(3S)-1-acetylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-6-phenylbicyclo[2.2.1]hept-5-ene-2-carboxamide is CC(=O)N1CCC[C@H](Nc2ncc(C(F)(F)F)c(N[C@@H]3[C@H](C(N)=O)[C@@H]4C[C@H]3C=C4c3ccccc3)n2)C1.
What is the InChIKey of (1S,2R,3S,4S)-3-[[2-[[(3S)-1-acetylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-6-phenylbicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is VPZCCERTONCBQC-VVMYPULBSA-N. The full InChI is InChI=1S/C26H29F3N6O2/c1-14(36)35-9-5-8-17(13-35)32-25-31-12-20(26(27,28)29)24(34-25)33-22-16-10-18(15-6-3-2-4-7-15)19(11-16)21(22)23(30)37/h2-4,6-7,10,12,16-17,19,21-22H,5,8-9,11,13H2,1H3,(H2,30,37)(H2,31,32,33,34)/t16-,17+,19-,21-,22+/m1/s1.
What are the key properties of (1S,2R,3S,4S)-3-[[2-[[(3S)-1-acetylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-6-phenylbicyclo[2.2.1]hept-5-ene-2-carboxamide?
(1S,2R,3S,4S)-3-[[2-[[(3S)-1-acetylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-6-phenylbicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 514.55 g/mol, XLogP of 3.53, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4S)-3-[[2-[[(3S)-1-acetylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-6-phenylbicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 126549539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).