[(3S,4S)-1-methyl-4-(trifluoromethyl)pyrrolidin-3-yl]-(1,5,6,7-tetrahydropyrazolo[4,5-b]pyridin-4-yl)methanone

C13H17F3N4O — CID 120965655

IUPAC[(3S,4S)-1-methyl-4-(trifluoromethyl)pyrrolidin-3-yl]-(1,5,6,7-tetrahydropyrazolo[4,5-b]pyridin-4-yl)methanone
SMILESCN1C[C@@H](C(F)(F)F)[C@H](C(=O)N2CCCc3[nH]ncc32)C1
InChIInChI=1S/C13H17F3N4O/c1-19-6-8(9(7-19)13(14,15)16)12(21)20-4-2-3-10-11(20)5-17-18-10/h5,8-9H,2-4,6-7H2,1H3,(H,17,18)/t8-,9-/m1/s1
InChIKeyKRNGQXGPAQBFRO-RKDXNWHRSA-N
MW302.30 g/mol
LogP1.43
Rot. Bonds1

About [(3S,4S)-1-methyl-4-(trifluoromethyl)pyrrolidin-3-yl]-(1,5,6,7-tetrahydropyrazolo[4,5-b]pyridin-4-yl)methanone

[(3S,4S)-1-methyl-4-(trifluoromethyl)pyrrolidin-3-yl]-(1,5,6,7-tetrahydropyrazolo[4,5-b]pyridin-4-yl)methanone (PubChem CID 120965655) has the molecular formula C13H17F3N4O and a molecular weight of 302.30 g/mol. Its IUPAC name is [(3S,4S)-1-methyl-4-(trifluoromethyl)pyrrolidin-3-yl]-(1,5,6,7-tetrahydropyrazolo[4,5-b]pyridin-4-yl)methanone.

Molecular Properties

Compound Name[(3S,4S)-1-methyl-4-(trifluoromethyl)pyrrolidin-3-yl]-(1,5,6,7-tetrahydropyrazolo[4,5-b]pyridin-4-yl)methanone
PubChem CID120965655
Molecular FormulaC13H17F3N4O
Molecular Weight302.30 g/mol
Exact Mass302.14
IUPAC Name[(3S,4S)-1-methyl-4-(trifluoromethyl)pyrrolidin-3-yl]-(1,5,6,7-tetrahydropyrazolo[4,5-b]pyridin-4-yl)methanone
SMILESCN1C[C@@H](C(F)(F)F)[C@H](C(=O)N2CCCc3[nH]ncc32)C1
InChIInChI=1S/C13H17F3N4O/c1-19-6-8(9(7-19)13(14,15)16)12(21)20-4-2-3-10-11(20)5-17-18-10/h5,8-9H,2-4,6-7H2,1H3,(H,17,18)/t8-,9-/m1/s1
InChIKeyKRNGQXGPAQBFRO-RKDXNWHRSA-N
XLogP1.43
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.30
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-1-methyl-4-(trifluoromethyl)pyrrolidin-3-yl]-(1,5,6,7-tetrahydropyrazolo[4,5-b]pyridin-4-yl)methanone?
The IUPAC name of [(3S,4S)-1-methyl-4-(trifluoromethyl)pyrrolidin-3-yl]-(1,5,6,7-tetrahydropyrazolo[4,5-b]pyridin-4-yl)methanone (CID 120965655) is [(3S,4S)-1-methyl-4-(trifluoromethyl)pyrrolidin-3-yl]-(1,5,6,7-tetrahydropyrazolo[4,5-b]pyridin-4-yl)methanone.
What is the SMILES notation for [(3S,4S)-1-methyl-4-(trifluoromethyl)pyrrolidin-3-yl]-(1,5,6,7-tetrahydropyrazolo[4,5-b]pyridin-4-yl)methanone?
The canonical SMILES for [(3S,4S)-1-methyl-4-(trifluoromethyl)pyrrolidin-3-yl]-(1,5,6,7-tetrahydropyrazolo[4,5-b]pyridin-4-yl)methanone is CN1C[C@@H](C(F)(F)F)[C@H](C(=O)N2CCCc3[nH]ncc32)C1.
What is the InChIKey of [(3S,4S)-1-methyl-4-(trifluoromethyl)pyrrolidin-3-yl]-(1,5,6,7-tetrahydropyrazolo[4,5-b]pyridin-4-yl)methanone?
The InChIKey is KRNGQXGPAQBFRO-RKDXNWHRSA-N. The full InChI is InChI=1S/C13H17F3N4O/c1-19-6-8(9(7-19)13(14,15)16)12(21)20-4-2-3-10-11(20)5-17-18-10/h5,8-9H,2-4,6-7H2,1H3,(H,17,18)/t8-,9-/m1/s1.
What are the key properties of [(3S,4S)-1-methyl-4-(trifluoromethyl)pyrrolidin-3-yl]-(1,5,6,7-tetrahydropyrazolo[4,5-b]pyridin-4-yl)methanone?
[(3S,4S)-1-methyl-4-(trifluoromethyl)pyrrolidin-3-yl]-(1,5,6,7-tetrahydropyrazolo[4,5-b]pyridin-4-yl)methanone has a molecular weight of 302.30 g/mol, XLogP of 1.43, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-1-methyl-4-(trifluoromethyl)pyrrolidin-3-yl]-(1,5,6,7-tetrahydropyrazolo[4,5-b]pyridin-4-yl)methanone is sourced from PubChem (CID 120965655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).