(7S)-7-piperazin-1-yl-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxamide

C24H25F3N6O3 — CID 164537663

IUPAC(7S)-7-piperazin-1-yl-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxamide
SMILESNC(=O)c1c2c(nn1-c1ccc(Oc3ccc(OC(F)(F)F)cc3)cc1)[C@@H](N1CCNCC1)CCN2
InChIInChI=1S/C24H25F3N6O3/c25-24(26,27)36-18-7-5-17(6-8-18)35-16-3-1-15(2-4-16)33-22(23(28)34)21-20(31-33)19(9-10-30-21)32-13-11-29-12-14-32/h1-8,19,29-30H,9-14H2,(H2,28,34)/t19-/m0/s1
InChIKeyIREWMGWBCCVWBE-IBGZPJMESA-N
MW502.50 g/mol
LogP3.42
Rot. Bonds6

About (7S)-7-piperazin-1-yl-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxamide

(7S)-7-piperazin-1-yl-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxamide (PubChem CID 164537663) has the molecular formula C24H25F3N6O3 and a molecular weight of 502.50 g/mol. Its IUPAC name is (7S)-7-piperazin-1-yl-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name(7S)-7-piperazin-1-yl-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxamide
PubChem CID164537663
Molecular FormulaC24H25F3N6O3
Molecular Weight502.50 g/mol
Exact Mass502.19
IUPAC Name(7S)-7-piperazin-1-yl-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxamide
SMILESNC(=O)c1c2c(nn1-c1ccc(Oc3ccc(OC(F)(F)F)cc3)cc1)[C@@H](N1CCNCC1)CCN2
InChIInChI=1S/C24H25F3N6O3/c25-24(26,27)36-18-7-5-17(6-8-18)35-16-3-1-15(2-4-16)33-22(23(28)34)21-20(31-33)19(9-10-30-21)32-13-11-29-12-14-32/h1-8,19,29-30H,9-14H2,(H2,28,34)/t19-/m0/s1
InChIKeyIREWMGWBCCVWBE-IBGZPJMESA-N
XLogP3.42
TPSA106.67 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.50
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (7S)-7-piperazin-1-yl-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxamide?
The IUPAC name of (7S)-7-piperazin-1-yl-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxamide (CID 164537663) is (7S)-7-piperazin-1-yl-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxamide.
What is the SMILES notation for (7S)-7-piperazin-1-yl-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxamide?
The canonical SMILES for (7S)-7-piperazin-1-yl-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxamide is NC(=O)c1c2c(nn1-c1ccc(Oc3ccc(OC(F)(F)F)cc3)cc1)[C@@H](N1CCNCC1)CCN2.
What is the InChIKey of (7S)-7-piperazin-1-yl-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxamide?
The InChIKey is IREWMGWBCCVWBE-IBGZPJMESA-N. The full InChI is InChI=1S/C24H25F3N6O3/c25-24(26,27)36-18-7-5-17(6-8-18)35-16-3-1-15(2-4-16)33-22(23(28)34)21-20(31-33)19(9-10-30-21)32-13-11-29-12-14-32/h1-8,19,29-30H,9-14H2,(H2,28,34)/t19-/m0/s1.
What are the key properties of (7S)-7-piperazin-1-yl-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxamide?
(7S)-7-piperazin-1-yl-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxamide has a molecular weight of 502.50 g/mol, XLogP of 3.42, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-piperazin-1-yl-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 164537663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).