N-[1-[4-(6-methoxy-3-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[5-(trifluoromethyl)-1H-indazol-3-yl]amino]acetamide

C25H29F3N6O2 — CID 54754968

IUPACN-[1-[4-(6-methoxy-3-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[5-(trifluoromethyl)-1H-indazol-3-yl]amino]acetamide
SMILESCOc1ccc(C2CCC(N3CC(NC(=O)CNc4n[nH]c5ccc(C(F)(F)F)cc45)C3)CC2)cn1
InChIInChI=1S/C25H29F3N6O2/c1-36-23-9-4-16(11-29-23)15-2-6-19(7-3-15)34-13-18(14-34)31-22(35)12-30-24-20-10-17(25(26,27)28)5-8-21(20)32-33-24/h4-5,8-11,15,18-19H,2-3,6-7,12-14H2,1H3,(H,31,35)(H2,30,32,33)
InChIKeyWANRYTYAXACNHP-UHFFFAOYSA-N
MW502.54 g/mol
LogP3.92
Rot. Bonds7

About N-[1-[4-(6-methoxy-3-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[5-(trifluoromethyl)-1H-indazol-3-yl]amino]acetamide

N-[1-[4-(6-methoxy-3-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[5-(trifluoromethyl)-1H-indazol-3-yl]amino]acetamide (PubChem CID 54754968) has the molecular formula C25H29F3N6O2 and a molecular weight of 502.54 g/mol. Its IUPAC name is N-[1-[4-(6-methoxy-3-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[5-(trifluoromethyl)-1H-indazol-3-yl]amino]acetamide.

Molecular Properties

Compound NameN-[1-[4-(6-methoxy-3-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[5-(trifluoromethyl)-1H-indazol-3-yl]amino]acetamide
PubChem CID54754968
Molecular FormulaC25H29F3N6O2
Molecular Weight502.54 g/mol
Exact Mass502.23
IUPAC NameN-[1-[4-(6-methoxy-3-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[5-(trifluoromethyl)-1H-indazol-3-yl]amino]acetamide
SMILESCOc1ccc(C2CCC(N3CC(NC(=O)CNc4n[nH]c5ccc(C(F)(F)F)cc45)C3)CC2)cn1
InChIInChI=1S/C25H29F3N6O2/c1-36-23-9-4-16(11-29-23)15-2-6-19(7-3-15)34-13-18(14-34)31-22(35)12-30-24-20-10-17(25(26,27)28)5-8-21(20)32-33-24/h4-5,8-11,15,18-19H,2-3,6-7,12-14H2,1H3,(H,31,35)(H2,30,32,33)
InChIKeyWANRYTYAXACNHP-UHFFFAOYSA-N
XLogP3.92
TPSA95.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.54
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(6-methoxy-3-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[5-(trifluoromethyl)-1H-indazol-3-yl]amino]acetamide?
The IUPAC name of N-[1-[4-(6-methoxy-3-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[5-(trifluoromethyl)-1H-indazol-3-yl]amino]acetamide (CID 54754968) is N-[1-[4-(6-methoxy-3-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[5-(trifluoromethyl)-1H-indazol-3-yl]amino]acetamide.
What is the SMILES notation for N-[1-[4-(6-methoxy-3-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[5-(trifluoromethyl)-1H-indazol-3-yl]amino]acetamide?
The canonical SMILES for N-[1-[4-(6-methoxy-3-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[5-(trifluoromethyl)-1H-indazol-3-yl]amino]acetamide is COc1ccc(C2CCC(N3CC(NC(=O)CNc4n[nH]c5ccc(C(F)(F)F)cc45)C3)CC2)cn1.
What is the InChIKey of N-[1-[4-(6-methoxy-3-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[5-(trifluoromethyl)-1H-indazol-3-yl]amino]acetamide?
The InChIKey is WANRYTYAXACNHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N6O2/c1-36-23-9-4-16(11-29-23)15-2-6-19(7-3-15)34-13-18(14-34)31-22(35)12-30-24-20-10-17(25(26,27)28)5-8-21(20)32-33-24/h4-5,8-11,15,18-19H,2-3,6-7,12-14H2,1H3,(H,31,35)(H2,30,32,33).
What are the key properties of N-[1-[4-(6-methoxy-3-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[5-(trifluoromethyl)-1H-indazol-3-yl]amino]acetamide?
N-[1-[4-(6-methoxy-3-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[5-(trifluoromethyl)-1H-indazol-3-yl]amino]acetamide has a molecular weight of 502.54 g/mol, XLogP of 3.92, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(6-methoxy-3-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[5-(trifluoromethyl)-1H-indazol-3-yl]amino]acetamide is sourced from PubChem (CID 54754968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).