[(3S,4S)-3-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone

C18H19F3N6O2 — CID 139580395

IUPAC[(3S,4S)-3-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone
SMILESO=C(c1cnc(NC2(c3cncnc3)CC2)nc1)N1C[C@@H](CO)[C@H](C(F)(F)F)C1
InChIInChI=1S/C18H19F3N6O2/c19-18(20,21)14-8-27(7-12(14)9-28)15(29)11-3-24-16(25-4-11)26-17(1-2-17)13-5-22-10-23-6-13/h3-6,10,12,14,28H,1-2,7-9H2,(H,24,25,26)/t12-,14+/m0/s1
InChIKeyZJFVHUVWVWQFME-GXTWGEPZSA-N
MW408.38 g/mol
LogP1.61
Rot. Bonds5

About [(3S,4S)-3-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone

[(3S,4S)-3-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone (PubChem CID 139580395) has the molecular formula C18H19F3N6O2 and a molecular weight of 408.38 g/mol. Its IUPAC name is [(3S,4S)-3-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name[(3S,4S)-3-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone
PubChem CID139580395
Molecular FormulaC18H19F3N6O2
Molecular Weight408.38 g/mol
Exact Mass408.15
IUPAC Name[(3S,4S)-3-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone
SMILESO=C(c1cnc(NC2(c3cncnc3)CC2)nc1)N1C[C@@H](CO)[C@H](C(F)(F)F)C1
InChIInChI=1S/C18H19F3N6O2/c19-18(20,21)14-8-27(7-12(14)9-28)15(29)11-3-24-16(25-4-11)26-17(1-2-17)13-5-22-10-23-6-13/h3-6,10,12,14,28H,1-2,7-9H2,(H,24,25,26)/t12-,14+/m0/s1
InChIKeyZJFVHUVWVWQFME-GXTWGEPZSA-N
XLogP1.61
TPSA104.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.38
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(3S,4S)-3-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone with MolForge

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Related Compounds

[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone
CID 145441240
[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]-[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]methanone
CID 139580369
[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 139580374
[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]-pyrrolidin-1-ylmethanone
CID 139580413
[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone
CID 145441251
[(3R,5R)-3-cyclopropyl-5-hydroxypiperidin-1-yl]-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone
CID 139580387
morpholin-4-yl-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone
CID 134177712
1-oxa-7-azaspiro[3.5]nonan-7-yl-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone
CID 134177590
[(2R)-2-ethynylpiperidin-1-yl]-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone
CID 145441238
3-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidine-5-carbonyl]benzamide
CID 134539199
3-[3-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]-3-oxopropanenitrile
CID 121202677
ethane;2-[[1-[4-(trifluoromethyl)phenyl]cyclopropyl]amino]pyrimidine-5-carbohydrazide
CID 145295636

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone?
The IUPAC name of [(3S,4S)-3-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone (CID 139580395) is [(3S,4S)-3-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone.
What is the SMILES notation for [(3S,4S)-3-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone?
The canonical SMILES for [(3S,4S)-3-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone is O=C(c1cnc(NC2(c3cncnc3)CC2)nc1)N1C[C@@H](CO)[C@H](C(F)(F)F)C1.
What is the InChIKey of [(3S,4S)-3-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone?
The InChIKey is ZJFVHUVWVWQFME-GXTWGEPZSA-N. The full InChI is InChI=1S/C18H19F3N6O2/c19-18(20,21)14-8-27(7-12(14)9-28)15(29)11-3-24-16(25-4-11)26-17(1-2-17)13-5-22-10-23-6-13/h3-6,10,12,14,28H,1-2,7-9H2,(H,24,25,26)/t12-,14+/m0/s1.
What are the key properties of [(3S,4S)-3-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone?
[(3S,4S)-3-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone has a molecular weight of 408.38 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone is sourced from PubChem (CID 139580395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).