(2R)-2-[[1-(4-chlorophenyl)pyrido[3,4-d]pyridazin-4-yl]amino]-3,3,3-trifluoropropan-1-ol

C16H12ClF3N4O — CID 164994153

IUPAC(2R)-2-[[1-(4-chlorophenyl)pyrido[3,4-d]pyridazin-4-yl]amino]-3,3,3-trifluoropropan-1-ol
SMILESOC[C@@H](Nc1nnc(-c2ccc(Cl)cc2)c2ccncc12)C(F)(F)F
InChIInChI=1S/C16H12ClF3N4O/c17-10-3-1-9(2-4-10)14-11-5-6-21-7-12(11)15(24-23-14)22-13(8-25)16(18,19)20/h1-7,13,25H,8H2,(H,22,24)/t13-/m1/s1
InChIKeyHHOFXXAVLGVAPZ-CYBMUJFWSA-N
MW368.75 g/mol
LogP3.68
Rot. Bonds4

About (2R)-2-[[1-(4-chlorophenyl)pyrido[3,4-d]pyridazin-4-yl]amino]-3,3,3-trifluoropropan-1-ol

(2R)-2-[[1-(4-chlorophenyl)pyrido[3,4-d]pyridazin-4-yl]amino]-3,3,3-trifluoropropan-1-ol (PubChem CID 164994153) has the molecular formula C16H12ClF3N4O and a molecular weight of 368.75 g/mol. Its IUPAC name is (2R)-2-[[1-(4-chlorophenyl)pyrido[3,4-d]pyridazin-4-yl]amino]-3,3,3-trifluoropropan-1-ol.

Molecular Properties

Compound Name(2R)-2-[[1-(4-chlorophenyl)pyrido[3,4-d]pyridazin-4-yl]amino]-3,3,3-trifluoropropan-1-ol
PubChem CID164994153
Molecular FormulaC16H12ClF3N4O
Molecular Weight368.75 g/mol
Exact Mass368.07
IUPAC Name(2R)-2-[[1-(4-chlorophenyl)pyrido[3,4-d]pyridazin-4-yl]amino]-3,3,3-trifluoropropan-1-ol
SMILESOC[C@@H](Nc1nnc(-c2ccc(Cl)cc2)c2ccncc12)C(F)(F)F
InChIInChI=1S/C16H12ClF3N4O/c17-10-3-1-9(2-4-10)14-11-5-6-21-7-12(11)15(24-23-14)22-13(8-25)16(18,19)20/h1-7,13,25H,8H2,(H,22,24)/t13-/m1/s1
InChIKeyHHOFXXAVLGVAPZ-CYBMUJFWSA-N
XLogP3.68
TPSA70.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.75
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[1-(4-chlorophenyl)pyrido[3,4-d]pyridazin-4-yl]amino]-3,3,3-trifluoropropan-1-ol?
The IUPAC name of (2R)-2-[[1-(4-chlorophenyl)pyrido[3,4-d]pyridazin-4-yl]amino]-3,3,3-trifluoropropan-1-ol (CID 164994153) is (2R)-2-[[1-(4-chlorophenyl)pyrido[3,4-d]pyridazin-4-yl]amino]-3,3,3-trifluoropropan-1-ol.
What is the SMILES notation for (2R)-2-[[1-(4-chlorophenyl)pyrido[3,4-d]pyridazin-4-yl]amino]-3,3,3-trifluoropropan-1-ol?
The canonical SMILES for (2R)-2-[[1-(4-chlorophenyl)pyrido[3,4-d]pyridazin-4-yl]amino]-3,3,3-trifluoropropan-1-ol is OC[C@@H](Nc1nnc(-c2ccc(Cl)cc2)c2ccncc12)C(F)(F)F.
What is the InChIKey of (2R)-2-[[1-(4-chlorophenyl)pyrido[3,4-d]pyridazin-4-yl]amino]-3,3,3-trifluoropropan-1-ol?
The InChIKey is HHOFXXAVLGVAPZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H12ClF3N4O/c17-10-3-1-9(2-4-10)14-11-5-6-21-7-12(11)15(24-23-14)22-13(8-25)16(18,19)20/h1-7,13,25H,8H2,(H,22,24)/t13-/m1/s1.
What are the key properties of (2R)-2-[[1-(4-chlorophenyl)pyrido[3,4-d]pyridazin-4-yl]amino]-3,3,3-trifluoropropan-1-ol?
(2R)-2-[[1-(4-chlorophenyl)pyrido[3,4-d]pyridazin-4-yl]amino]-3,3,3-trifluoropropan-1-ol has a molecular weight of 368.75 g/mol, XLogP of 3.68, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[1-(4-chlorophenyl)pyrido[3,4-d]pyridazin-4-yl]amino]-3,3,3-trifluoropropan-1-ol is sourced from PubChem (CID 164994153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).