2-[1-(cyclopropylmethyl)-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]-4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbaldehyde

C23H25F5N4O — CID 175729798

IUPAC2-[1-(cyclopropylmethyl)-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]-4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbaldehyde
SMILESO=CN1CCC(c2ccc(F)c(F)c2C(F)(F)F)CC1c1nn(CC2CC2)c2c1CCNC2
InChIInChI=1S/C23H25F5N4O/c24-17-4-3-15(20(21(17)25)23(26,27)28)14-6-8-31(12-33)18(9-14)22-16-5-7-29-10-19(16)32(30-22)11-13-1-2-13/h3-4,12-14,18,29H,1-2,5-11H2
InChIKeySMDGKPXTLLRBEH-UHFFFAOYSA-N
MW468.47 g/mol
LogP4.31
Rot. Bonds5

About 2-[1-(cyclopropylmethyl)-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]-4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbaldehyde

2-[1-(cyclopropylmethyl)-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]-4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbaldehyde (PubChem CID 175729798) has the molecular formula C23H25F5N4O and a molecular weight of 468.47 g/mol. Its IUPAC name is 2-[1-(cyclopropylmethyl)-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]-4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbaldehyde.

Molecular Properties

Compound Name2-[1-(cyclopropylmethyl)-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]-4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbaldehyde
PubChem CID175729798
Molecular FormulaC23H25F5N4O
Molecular Weight468.47 g/mol
Exact Mass468.19
IUPAC Name2-[1-(cyclopropylmethyl)-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]-4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbaldehyde
SMILESO=CN1CCC(c2ccc(F)c(F)c2C(F)(F)F)CC1c1nn(CC2CC2)c2c1CCNC2
InChIInChI=1S/C23H25F5N4O/c24-17-4-3-15(20(21(17)25)23(26,27)28)14-6-8-31(12-33)18(9-14)22-16-5-7-29-10-19(16)32(30-22)11-13-1-2-13/h3-4,12-14,18,29H,1-2,5-11H2
InChIKeySMDGKPXTLLRBEH-UHFFFAOYSA-N
XLogP4.31
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.47
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(cyclopropylmethyl)-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]-4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbaldehyde?
The IUPAC name of 2-[1-(cyclopropylmethyl)-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]-4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbaldehyde (CID 175729798) is 2-[1-(cyclopropylmethyl)-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]-4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbaldehyde.
What is the SMILES notation for 2-[1-(cyclopropylmethyl)-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]-4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbaldehyde?
The canonical SMILES for 2-[1-(cyclopropylmethyl)-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]-4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbaldehyde is O=CN1CCC(c2ccc(F)c(F)c2C(F)(F)F)CC1c1nn(CC2CC2)c2c1CCNC2.
What is the InChIKey of 2-[1-(cyclopropylmethyl)-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]-4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbaldehyde?
The InChIKey is SMDGKPXTLLRBEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F5N4O/c24-17-4-3-15(20(21(17)25)23(26,27)28)14-6-8-31(12-33)18(9-14)22-16-5-7-29-10-19(16)32(30-22)11-13-1-2-13/h3-4,12-14,18,29H,1-2,5-11H2.
What are the key properties of 2-[1-(cyclopropylmethyl)-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]-4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbaldehyde?
2-[1-(cyclopropylmethyl)-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]-4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbaldehyde has a molecular weight of 468.47 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(cyclopropylmethyl)-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]-4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbaldehyde is sourced from PubChem (CID 175729798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).