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

C27H29F3N6O — CID 73295796

IUPAC1-[2-[2-[2-[[6-[1-(azetidin-1-yl)ethyl]-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide
SMILESCC(c1ccc(Nc2ncc(C(F)(F)F)c(CCc3ccccc3C3(C(N)=O)CC3)n2)cn1)N1CCC1
InChIInChI=1S/C27H29F3N6O/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/h2-3,5-6,8,10,15-17H,4,7,9,11-14H2,1H3,(H2,31,37)(H,33,34,35)
InChIKeySWDNTDUABLQVFS-UHFFFAOYSA-N
MW510.56 g/mol
LogP4.70
Rot. Bonds9

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

1-[2-[2-[2-[[6-[1-(azetidin-1-yl)ethyl]-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide (PubChem CID 73295796) has the molecular formula C27H29F3N6O and a molecular weight of 510.56 g/mol. Its IUPAC name is 1-[2-[2-[2-[[6-[1-(azetidin-1-yl)ethyl]-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[2-[2-[2-[[6-[1-(azetidin-1-yl)ethyl]-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide
PubChem CID73295796
Molecular FormulaC27H29F3N6O
Molecular Weight510.56 g/mol
Exact Mass510.24
IUPAC Name1-[2-[2-[2-[[6-[1-(azetidin-1-yl)ethyl]-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide
SMILESCC(c1ccc(Nc2ncc(C(F)(F)F)c(CCc3ccccc3C3(C(N)=O)CC3)n2)cn1)N1CCC1
InChIInChI=1S/C27H29F3N6O/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/h2-3,5-6,8,10,15-17H,4,7,9,11-14H2,1H3,(H2,31,37)(H,33,34,35)
InChIKeySWDNTDUABLQVFS-UHFFFAOYSA-N
XLogP4.70
TPSA97.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.56
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[2-[[6-[1-(azetidin-1-yl)ethyl]-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-[2-[2-[2-[[6-[1-(azetidin-1-yl)ethyl]-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide (CID 73295796) is 1-[2-[2-[2-[[6-[1-(azetidin-1-yl)ethyl]-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-[2-[2-[2-[[6-[1-(azetidin-1-yl)ethyl]-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-[2-[2-[2-[[6-[1-(azetidin-1-yl)ethyl]-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide is CC(c1ccc(Nc2ncc(C(F)(F)F)c(CCc3ccccc3C3(C(N)=O)CC3)n2)cn1)N1CCC1.
What is the InChIKey of 1-[2-[2-[2-[[6-[1-(azetidin-1-yl)ethyl]-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide?
The InChIKey is SWDNTDUABLQVFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N6O/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/h2-3,5-6,8,10,15-17H,4,7,9,11-14H2,1H3,(H2,31,37)(H,33,34,35).
What are the key properties of 1-[2-[2-[2-[[6-[1-(azetidin-1-yl)ethyl]-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide?
1-[2-[2-[2-[[6-[1-(azetidin-1-yl)ethyl]-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide has a molecular weight of 510.56 g/mol, XLogP of 4.70, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[2-[[6-[1-(azetidin-1-yl)ethyl]-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 73295796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).