cis-(1S,2R)-2-[[6-[1-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)-2-pyridinyl]methylamino]cyclopentan-1-ol

C32H30F4N8O — CID 177367877

IUPACcis-(1S,2R)-2-[[6-[1-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)-2-pyridinyl]methylamino]cyclopentan-1-ol
SMILESCn1cnnc1-c1cc(F)ccc1-c1cc(C2CC2)nc(-n2cc(-c3nc(CN[C@@H]4CCC[C@@H]4O)ccc3C(F)(F)F)cn2)c1
InChIInChI=1S/C32H30F4N8O/c1-43-17-38-42-31(43)24-13-21(33)7-9-23(24)19-11-27(18-5-6-18)41-29(12-19)44-16-20(14-39-44)30-25(32(34,35)36)10-8-22(40-30)15-37-26-3-2-4-28(26)45/h7-14,16-18,26,28,37,45H,2-6,15H2,1H3/t26-,28+/m1/s1
InChIKeyKIFWWZFGUKQPMA-IAPPQJPRSA-N
MW618.64 g/mol
LogP5.83
Rot. Bonds8

About cis-(1S,2R)-2-[[6-[1-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)-2-pyridinyl]methylamino]cyclopentan-1-ol

cis-(1S,2R)-2-[[6-[1-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)-2-pyridinyl]methylamino]cyclopentan-1-ol (PubChem CID 177367877) has the molecular formula C32H30F4N8O and a molecular weight of 618.64 g/mol. Its IUPAC name is cis-(1S,2R)-2-[[6-[1-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)-2-pyridinyl]methylamino]cyclopentan-1-ol.

Molecular Properties

Compound Namecis-(1S,2R)-2-[[6-[1-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)-2-pyridinyl]methylamino]cyclopentan-1-ol
PubChem CID177367877
Molecular FormulaC32H30F4N8O
Molecular Weight618.64 g/mol
Exact Mass618.25
IUPAC Namecis-(1S,2R)-2-[[6-[1-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)-2-pyridinyl]methylamino]cyclopentan-1-ol
SMILESCn1cnnc1-c1cc(F)ccc1-c1cc(C2CC2)nc(-n2cc(-c3nc(CN[C@@H]4CCC[C@@H]4O)ccc3C(F)(F)F)cn2)c1
InChIInChI=1S/C32H30F4N8O/c1-43-17-38-42-31(43)24-13-21(33)7-9-23(24)19-11-27(18-5-6-18)41-29(12-19)44-16-20(14-39-44)30-25(32(34,35)36)10-8-22(40-30)15-37-26-3-2-4-28(26)45/h7-14,16-18,26,28,37,45H,2-6,15H2,1H3/t26-,28+/m1/s1
InChIKeyKIFWWZFGUKQPMA-IAPPQJPRSA-N
XLogP5.83
TPSA106.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.64
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze cis-(1S,2R)-2-[[6-[1-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)-2-pyridinyl]methylamino]cyclopentan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[[6-[1-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)-2-pyridinyl]methylamino]cyclopentan-1-ol?
The IUPAC name of cis-(1S,2R)-2-[[6-[1-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)-2-pyridinyl]methylamino]cyclopentan-1-ol (CID 177367877) is cis-(1S,2R)-2-[[6-[1-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)-2-pyridinyl]methylamino]cyclopentan-1-ol.
What is the SMILES notation for cis-(1S,2R)-2-[[6-[1-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)-2-pyridinyl]methylamino]cyclopentan-1-ol?
The canonical SMILES for cis-(1S,2R)-2-[[6-[1-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)-2-pyridinyl]methylamino]cyclopentan-1-ol is Cn1cnnc1-c1cc(F)ccc1-c1cc(C2CC2)nc(-n2cc(-c3nc(CN[C@@H]4CCC[C@@H]4O)ccc3C(F)(F)F)cn2)c1.
What is the InChIKey of cis-(1S,2R)-2-[[6-[1-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)-2-pyridinyl]methylamino]cyclopentan-1-ol?
The InChIKey is KIFWWZFGUKQPMA-IAPPQJPRSA-N. The full InChI is InChI=1S/C32H30F4N8O/c1-43-17-38-42-31(43)24-13-21(33)7-9-23(24)19-11-27(18-5-6-18)41-29(12-19)44-16-20(14-39-44)30-25(32(34,35)36)10-8-22(40-30)15-37-26-3-2-4-28(26)45/h7-14,16-18,26,28,37,45H,2-6,15H2,1H3/t26-,28+/m1/s1.
What are the key properties of cis-(1S,2R)-2-[[6-[1-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)-2-pyridinyl]methylamino]cyclopentan-1-ol?
cis-(1S,2R)-2-[[6-[1-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)-2-pyridinyl]methylamino]cyclopentan-1-ol has a molecular weight of 618.64 g/mol, XLogP of 5.83, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[[6-[1-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)-2-pyridinyl]methylamino]cyclopentan-1-ol is sourced from PubChem (CID 177367877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).