(6-methyl-3-propan-2-yloxy-2-pyridinyl)-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone

C23H27F3N4O2 — CID 46219175

IUPAC(6-methyl-3-propan-2-yloxy-2-pyridinyl)-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone
SMILESCc1ccc(OC(C)C)c(C(=O)N2C[C@@H]3C[C@@H]3C[C@H]2CNc2ccc(C(F)(F)F)cn2)n1
InChIInChI=1S/C23H27F3N4O2/c1-13(2)32-19-6-4-14(3)29-21(19)22(31)30-12-16-8-15(16)9-18(30)11-28-20-7-5-17(10-27-20)23(24,25)26/h4-7,10,13,15-16,18H,8-9,11-12H2,1-3H3,(H,27,28)/t15-,16+,18+/m1/s1
InChIKeyRCHVDJYWIVWFQP-RYRKJORJSA-N
MW448.49 g/mol
LogP4.55
Rot. Bonds6

About (6-methyl-3-propan-2-yloxy-2-pyridinyl)-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone

(6-methyl-3-propan-2-yloxy-2-pyridinyl)-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone (PubChem CID 46219175) has the molecular formula C23H27F3N4O2 and a molecular weight of 448.49 g/mol. Its IUPAC name is (6-methyl-3-propan-2-yloxy-2-pyridinyl)-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone.

Molecular Properties

Compound Name(6-methyl-3-propan-2-yloxy-2-pyridinyl)-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone
PubChem CID46219175
Molecular FormulaC23H27F3N4O2
Molecular Weight448.49 g/mol
Exact Mass448.21
IUPAC Name(6-methyl-3-propan-2-yloxy-2-pyridinyl)-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone
SMILESCc1ccc(OC(C)C)c(C(=O)N2C[C@@H]3C[C@@H]3C[C@H]2CNc2ccc(C(F)(F)F)cn2)n1
InChIInChI=1S/C23H27F3N4O2/c1-13(2)32-19-6-4-14(3)29-21(19)22(31)30-12-16-8-15(16)9-18(30)11-28-20-7-5-17(10-27-20)23(24,25)26/h4-7,10,13,15-16,18H,8-9,11-12H2,1-3H3,(H,27,28)/t15-,16+,18+/m1/s1
InChIKeyRCHVDJYWIVWFQP-RYRKJORJSA-N
XLogP4.55
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.49
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (6-methyl-3-propan-2-yloxy-2-pyridinyl)-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6-methyl-3-propan-2-yloxy-2-pyridinyl)-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone?
The IUPAC name of (6-methyl-3-propan-2-yloxy-2-pyridinyl)-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone (CID 46219175) is (6-methyl-3-propan-2-yloxy-2-pyridinyl)-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone.
What is the SMILES notation for (6-methyl-3-propan-2-yloxy-2-pyridinyl)-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone?
The canonical SMILES for (6-methyl-3-propan-2-yloxy-2-pyridinyl)-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone is Cc1ccc(OC(C)C)c(C(=O)N2C[C@@H]3C[C@@H]3C[C@H]2CNc2ccc(C(F)(F)F)cn2)n1.
What is the InChIKey of (6-methyl-3-propan-2-yloxy-2-pyridinyl)-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone?
The InChIKey is RCHVDJYWIVWFQP-RYRKJORJSA-N. The full InChI is InChI=1S/C23H27F3N4O2/c1-13(2)32-19-6-4-14(3)29-21(19)22(31)30-12-16-8-15(16)9-18(30)11-28-20-7-5-17(10-27-20)23(24,25)26/h4-7,10,13,15-16,18H,8-9,11-12H2,1-3H3,(H,27,28)/t15-,16+,18+/m1/s1.
What are the key properties of (6-methyl-3-propan-2-yloxy-2-pyridinyl)-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone?
(6-methyl-3-propan-2-yloxy-2-pyridinyl)-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone has a molecular weight of 448.49 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methyl-3-propan-2-yloxy-2-pyridinyl)-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone is sourced from PubChem (CID 46219175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).