(5R,7S)-2,5,7-trimethyl-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carboxamide

C17H21F3N6O2 — CID 146093534

IUPAC(5R,7S)-2,5,7-trimethyl-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carboxamide
SMILESC[C@@H]1Cc2c(nn(C)c2C(=O)NCCNc2nccc(C(F)(F)F)n2)[C@H](C)O1
InChIInChI=1S/C17H21F3N6O2/c1-9-8-11-13(10(2)28-9)25-26(3)14(11)15(27)21-6-7-23-16-22-5-4-12(24-16)17(18,19)20/h4-5,9-10H,6-8H2,1-3H3,(H,21,27)(H,22,23,24)/t9-,10+/m1/s1
InChIKeyUIDJNQPLIPQSPT-ZJUUUORDSA-N
MW398.39 g/mol
LogP2.09
Rot. Bonds5

About (5R,7S)-2,5,7-trimethyl-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carboxamide

(5R,7S)-2,5,7-trimethyl-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carboxamide (PubChem CID 146093534) has the molecular formula C17H21F3N6O2 and a molecular weight of 398.39 g/mol. Its IUPAC name is (5R,7S)-2,5,7-trimethyl-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carboxamide.

Molecular Properties

Compound Name(5R,7S)-2,5,7-trimethyl-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carboxamide
PubChem CID146093534
Molecular FormulaC17H21F3N6O2
Molecular Weight398.39 g/mol
Exact Mass398.17
IUPAC Name(5R,7S)-2,5,7-trimethyl-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carboxamide
SMILESC[C@@H]1Cc2c(nn(C)c2C(=O)NCCNc2nccc(C(F)(F)F)n2)[C@H](C)O1
InChIInChI=1S/C17H21F3N6O2/c1-9-8-11-13(10(2)28-9)25-26(3)14(11)15(27)21-6-7-23-16-22-5-4-12(24-16)17(18,19)20/h4-5,9-10H,6-8H2,1-3H3,(H,21,27)(H,22,23,24)/t9-,10+/m1/s1
InChIKeyUIDJNQPLIPQSPT-ZJUUUORDSA-N
XLogP2.09
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R,7S)-2,5,7-trimethyl-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carboxamide?
The IUPAC name of (5R,7S)-2,5,7-trimethyl-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carboxamide (CID 146093534) is (5R,7S)-2,5,7-trimethyl-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carboxamide.
What is the SMILES notation for (5R,7S)-2,5,7-trimethyl-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carboxamide?
The canonical SMILES for (5R,7S)-2,5,7-trimethyl-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carboxamide is C[C@@H]1Cc2c(nn(C)c2C(=O)NCCNc2nccc(C(F)(F)F)n2)[C@H](C)O1.
What is the InChIKey of (5R,7S)-2,5,7-trimethyl-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carboxamide?
The InChIKey is UIDJNQPLIPQSPT-ZJUUUORDSA-N. The full InChI is InChI=1S/C17H21F3N6O2/c1-9-8-11-13(10(2)28-9)25-26(3)14(11)15(27)21-6-7-23-16-22-5-4-12(24-16)17(18,19)20/h4-5,9-10H,6-8H2,1-3H3,(H,21,27)(H,22,23,24)/t9-,10+/m1/s1.
What are the key properties of (5R,7S)-2,5,7-trimethyl-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carboxamide?
(5R,7S)-2,5,7-trimethyl-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carboxamide has a molecular weight of 398.39 g/mol, XLogP of 2.09, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S)-2,5,7-trimethyl-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carboxamide is sourced from PubChem (CID 146093534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).