1-[6-[2-[2-[[6-[1-(azetidin-1-yl)ethyl]-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]cyclohexa-1,5-dien-1-yl]cyclopropane-1-carboxamide

C27H31F3N6O — CID 144572151

About 1-[6-[2-[2-[[6-[1-(azetidin-1-yl)ethyl]-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]cyclohexa-1,5-dien-1-yl]cyclopropane-1-carboxamide

1-[6-[2-[2-[[6-[1-(azetidin-1-yl)ethyl]-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]cyclohexa-1,5-dien-1-yl]cyclopropane-1-carboxamide (PubChem CID 144572151) has the molecular formula C27H31F3N6O and a molecular weight of 512.58 g/mol. Its IUPAC name is 1-[6-[2-[2-[[6-[1-(azetidin-1-yl)ethyl]-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]cyclohexa-1,5-dien-1-yl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 1-[6-[2-[2-[[6-[1-(azetidin-1-yl)ethyl]-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]cyclohexa-1,5-dien-1-yl]cyclopropane-1-carboxamide
• PubChem CID: 144572151
• Molecular Formula: C27H31F3N6O
• Molecular Weight: 512.58 g/mol
• Exact Mass: 512.25
• IUPAC Name: 1-[6-[2-[2-[[6-[1-(azetidin-1-yl)ethyl]-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]cyclohexa-1,5-dien-1-yl]cyclopropane-1-carboxamide
• SMILES: CC(c1ccc(Nc2ncc(C(F)(F)F)c(CCC3=CCCC=C3C3(C(N)=O)CC3)n2)cn1)N1CCC1
• InChI: InChI=1S/C27H31F3N6O/c1-17(36-13-4-14-36)22-10-8-19(15-32-22)34-25-33-16-21(27(28,29)30)23(35-25)9-7-18-5-2-3-6-20(18)26(11-12-26)24(31)37/h5-6,8,10,15-17H,2-4,7,9,11-14H2,1H3,(H2,31,37)(H,33,34,35)
• InChIKey: CZCYYJYUOBDQPC-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 97.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.58
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-[2-[[6-[1-(azetidin-1-yl)ethyl]-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]cyclohexa-1,5-dien-1-yl]cyclopropane-1-carboxamide?

The IUPAC name of 1-[6-[2-[2-[[6-[1-(azetidin-1-yl)ethyl]-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]cyclohexa-1,5-dien-1-yl]cyclopropane-1-carboxamide (CID 144572151) is 1-[6-[2-[2-[[6-[1-(azetidin-1-yl)ethyl]-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]cyclohexa-1,5-dien-1-yl]cyclopropane-1-carboxamide.

What is the SMILES notation for 1-[6-[2-[2-[[6-[1-(azetidin-1-yl)ethyl]-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]cyclohexa-1,5-dien-1-yl]cyclopropane-1-carboxamide?

The canonical SMILES for 1-[6-[2-[2-[[6-[1-(azetidin-1-yl)ethyl]-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]cyclohexa-1,5-dien-1-yl]cyclopropane-1-carboxamide is CC(c1ccc(Nc2ncc(C(F)(F)F)c(CCC3=CCCC=C3C3(C(N)=O)CC3)n2)cn1)N1CCC1.

What is the InChIKey of 1-[6-[2-[2-[[6-[1-(azetidin-1-yl)ethyl]-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]cyclohexa-1,5-dien-1-yl]cyclopropane-1-carboxamide?

The InChIKey is CZCYYJYUOBDQPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N6O/c1-17(36-13-4-14-36)22-10-8-19(15-32-22)34-25-33-16-21(27(28,29)30)23(35-25)9-7-18-5-2-3-6-20(18)26(11-12-26)24(31)37/h5-6,8,10,15-17H,2-4,7,9,11-14H2,1H3,(H2,31,37)(H,33,34,35).

What are the key properties of 1-[6-[2-[2-[[6-[1-(azetidin-1-yl)ethyl]-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]cyclohexa-1,5-dien-1-yl]cyclopropane-1-carboxamide?

1-[6-[2-[2-[[6-[1-(azetidin-1-yl)ethyl]-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]cyclohexa-1,5-dien-1-yl]cyclopropane-1-carboxamide has a molecular weight of 512.58 g/mol, XLogP of 5.25, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[2-[2-[[6-[1-(azetidin-1-yl)ethyl]-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]cyclohexa-1,5-dien-1-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 144572151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).