2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)acetamide

C28H34F3N5O4 — CID 138750517

IUPAC2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)acetamide
SMILESCc1nc(CC(=O)NC23CC(N4CCOCC4)(C2)C3)c(C2OCCO2)c(N[C@H](C)c2cccc(C(F)F)c2F)n1
InChIInChI=1S/C28H34F3N5O4/c1-16(18-4-3-5-19(23(18)29)24(30)31)32-25-22(26-39-10-11-40-26)20(33-17(2)34-25)12-21(37)35-27-13-28(14-27,15-27)36-6-8-38-9-7-36/h3-5,16,24,26H,6-15H2,1-2H3,(H,35,37)(H,32,33,34)/t16-,27?,28?/m1/s1
InChIKeyREWMCJBGMUSAMQ-PHVUUDBUSA-N
MW561.61 g/mol
LogP3.75
Rot. Bonds9

About 2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)acetamide

2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)acetamide (PubChem CID 138750517) has the molecular formula C28H34F3N5O4 and a molecular weight of 561.61 g/mol. Its IUPAC name is 2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)acetamide.

Molecular Properties

Compound Name2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)acetamide
PubChem CID138750517
Molecular FormulaC28H34F3N5O4
Molecular Weight561.61 g/mol
Exact Mass561.26
IUPAC Name2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)acetamide
SMILESCc1nc(CC(=O)NC23CC(N4CCOCC4)(C2)C3)c(C2OCCO2)c(N[C@H](C)c2cccc(C(F)F)c2F)n1
InChIInChI=1S/C28H34F3N5O4/c1-16(18-4-3-5-19(23(18)29)24(30)31)32-25-22(26-39-10-11-40-26)20(33-17(2)34-25)12-21(37)35-27-13-28(14-27,15-27)36-6-8-38-9-7-36/h3-5,16,24,26H,6-15H2,1-2H3,(H,35,37)(H,32,33,34)/t16-,27?,28?/m1/s1
InChIKeyREWMCJBGMUSAMQ-PHVUUDBUSA-N
XLogP3.75
TPSA97.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.61
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)acetamide?
The IUPAC name of 2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)acetamide (CID 138750517) is 2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)acetamide.
What is the SMILES notation for 2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)acetamide?
The canonical SMILES for 2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)acetamide is Cc1nc(CC(=O)NC23CC(N4CCOCC4)(C2)C3)c(C2OCCO2)c(N[C@H](C)c2cccc(C(F)F)c2F)n1.
What is the InChIKey of 2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)acetamide?
The InChIKey is REWMCJBGMUSAMQ-PHVUUDBUSA-N. The full InChI is InChI=1S/C28H34F3N5O4/c1-16(18-4-3-5-19(23(18)29)24(30)31)32-25-22(26-39-10-11-40-26)20(33-17(2)34-25)12-21(37)35-27-13-28(14-27,15-27)36-6-8-38-9-7-36/h3-5,16,24,26H,6-15H2,1-2H3,(H,35,37)(H,32,33,34)/t16-,27?,28?/m1/s1.
What are the key properties of 2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)acetamide?
2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)acetamide has a molecular weight of 561.61 g/mol, XLogP of 3.75, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)acetamide is sourced from PubChem (CID 138750517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).