1-[1-[2-chloro-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]cyclopropan-1-ol

C19H18ClF3N4O — CID 167426608

IUPAC1-[1-[2-chloro-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]cyclopropan-1-ol
SMILESOC1(C2CCN(c3cc(Cl)ncc3C#Cc3cnn(C(F)(F)F)c3)CC2)CC1
InChIInChI=1S/C19H18ClF3N4O/c20-17-9-16(26-7-3-15(4-8-26)18(28)5-6-18)14(11-24-17)2-1-13-10-25-27(12-13)19(21,22)23/h9-12,15,28H,3-8H2
InChIKeyHLZXSGGQYHCZLF-UHFFFAOYSA-N
MW410.83 g/mol
LogP3.55
Rot. Bonds2

About 1-[1-[2-chloro-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]cyclopropan-1-ol

1-[1-[2-chloro-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]cyclopropan-1-ol (PubChem CID 167426608) has the molecular formula C19H18ClF3N4O and a molecular weight of 410.83 g/mol. Its IUPAC name is 1-[1-[2-chloro-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]cyclopropan-1-ol.

Molecular Properties

Compound Name1-[1-[2-chloro-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]cyclopropan-1-ol
PubChem CID167426608
Molecular FormulaC19H18ClF3N4O
Molecular Weight410.83 g/mol
Exact Mass410.11
IUPAC Name1-[1-[2-chloro-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]cyclopropan-1-ol
SMILESOC1(C2CCN(c3cc(Cl)ncc3C#Cc3cnn(C(F)(F)F)c3)CC2)CC1
InChIInChI=1S/C19H18ClF3N4O/c20-17-9-16(26-7-3-15(4-8-26)18(28)5-6-18)14(11-24-17)2-1-13-10-25-27(12-13)19(21,22)23/h9-12,15,28H,3-8H2
InChIKeyHLZXSGGQYHCZLF-UHFFFAOYSA-N
XLogP3.55
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.83
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-chloro-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]cyclopropan-1-ol?
The IUPAC name of 1-[1-[2-chloro-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]cyclopropan-1-ol (CID 167426608) is 1-[1-[2-chloro-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]cyclopropan-1-ol.
What is the SMILES notation for 1-[1-[2-chloro-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]cyclopropan-1-ol?
The canonical SMILES for 1-[1-[2-chloro-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]cyclopropan-1-ol is OC1(C2CCN(c3cc(Cl)ncc3C#Cc3cnn(C(F)(F)F)c3)CC2)CC1.
What is the InChIKey of 1-[1-[2-chloro-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]cyclopropan-1-ol?
The InChIKey is HLZXSGGQYHCZLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF3N4O/c20-17-9-16(26-7-3-15(4-8-26)18(28)5-6-18)14(11-24-17)2-1-13-10-25-27(12-13)19(21,22)23/h9-12,15,28H,3-8H2.
What are the key properties of 1-[1-[2-chloro-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]cyclopropan-1-ol?
1-[1-[2-chloro-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]cyclopropan-1-ol has a molecular weight of 410.83 g/mol, XLogP of 3.55, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-chloro-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]cyclopropan-1-ol is sourced from PubChem (CID 167426608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).