6-[(2-aminocyclohexyl)amino]-5-fluoro-2-[[5-[[4-(trifluoromethoxy)benzoyl]amino]-3-pyridinyl]amino]pyridine-3-carboxamide

C25H25F4N7O3 — CID 162542925

IUPAC6-[(2-aminocyclohexyl)amino]-5-fluoro-2-[[5-[[4-(trifluoromethoxy)benzoyl]amino]-3-pyridinyl]amino]pyridine-3-carboxamide
SMILESNC(=O)c1cc(F)c(NC2CCCCC2N)nc1Nc1cncc(NC(=O)c2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C25H25F4N7O3/c26-18-10-17(21(31)37)22(36-23(18)35-20-4-2-1-3-19(20)30)33-14-9-15(12-32-11-14)34-24(38)13-5-7-16(8-6-13)39-25(27,28)29/h5-12,19-20H,1-4,30H2,(H2,31,37)(H,34,38)(H2,33,35,36)
InChIKeyVLGDTPWSYJXFDQ-UHFFFAOYSA-N
MW547.51 g/mol
LogP4.29
Rot. Bonds8

About 6-[(2-aminocyclohexyl)amino]-5-fluoro-2-[[5-[[4-(trifluoromethoxy)benzoyl]amino]-3-pyridinyl]amino]pyridine-3-carboxamide

6-[(2-aminocyclohexyl)amino]-5-fluoro-2-[[5-[[4-(trifluoromethoxy)benzoyl]amino]-3-pyridinyl]amino]pyridine-3-carboxamide (PubChem CID 162542925) has the molecular formula C25H25F4N7O3 and a molecular weight of 547.51 g/mol. Its IUPAC name is 6-[(2-aminocyclohexyl)amino]-5-fluoro-2-[[5-[[4-(trifluoromethoxy)benzoyl]amino]-3-pyridinyl]amino]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[(2-aminocyclohexyl)amino]-5-fluoro-2-[[5-[[4-(trifluoromethoxy)benzoyl]amino]-3-pyridinyl]amino]pyridine-3-carboxamide
PubChem CID162542925
Molecular FormulaC25H25F4N7O3
Molecular Weight547.51 g/mol
Exact Mass547.20
IUPAC Name6-[(2-aminocyclohexyl)amino]-5-fluoro-2-[[5-[[4-(trifluoromethoxy)benzoyl]amino]-3-pyridinyl]amino]pyridine-3-carboxamide
SMILESNC(=O)c1cc(F)c(NC2CCCCC2N)nc1Nc1cncc(NC(=O)c2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C25H25F4N7O3/c26-18-10-17(21(31)37)22(36-23(18)35-20-4-2-1-3-19(20)30)33-14-9-15(12-32-11-14)34-24(38)13-5-7-16(8-6-13)39-25(27,28)29/h5-12,19-20H,1-4,30H2,(H2,31,37)(H,34,38)(H2,33,35,36)
InChIKeyVLGDTPWSYJXFDQ-UHFFFAOYSA-N
XLogP4.29
TPSA157.28 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.51
LogP ≤ 54.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[(2-aminocyclohexyl)amino]-5-fluoro-2-[[5-[[4-(trifluoromethoxy)benzoyl]amino]-3-pyridinyl]amino]pyridine-3-carboxamide?
The IUPAC name of 6-[(2-aminocyclohexyl)amino]-5-fluoro-2-[[5-[[4-(trifluoromethoxy)benzoyl]amino]-3-pyridinyl]amino]pyridine-3-carboxamide (CID 162542925) is 6-[(2-aminocyclohexyl)amino]-5-fluoro-2-[[5-[[4-(trifluoromethoxy)benzoyl]amino]-3-pyridinyl]amino]pyridine-3-carboxamide.
What is the SMILES notation for 6-[(2-aminocyclohexyl)amino]-5-fluoro-2-[[5-[[4-(trifluoromethoxy)benzoyl]amino]-3-pyridinyl]amino]pyridine-3-carboxamide?
The canonical SMILES for 6-[(2-aminocyclohexyl)amino]-5-fluoro-2-[[5-[[4-(trifluoromethoxy)benzoyl]amino]-3-pyridinyl]amino]pyridine-3-carboxamide is NC(=O)c1cc(F)c(NC2CCCCC2N)nc1Nc1cncc(NC(=O)c2ccc(OC(F)(F)F)cc2)c1.
What is the InChIKey of 6-[(2-aminocyclohexyl)amino]-5-fluoro-2-[[5-[[4-(trifluoromethoxy)benzoyl]amino]-3-pyridinyl]amino]pyridine-3-carboxamide?
The InChIKey is VLGDTPWSYJXFDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F4N7O3/c26-18-10-17(21(31)37)22(36-23(18)35-20-4-2-1-3-19(20)30)33-14-9-15(12-32-11-14)34-24(38)13-5-7-16(8-6-13)39-25(27,28)29/h5-12,19-20H,1-4,30H2,(H2,31,37)(H,34,38)(H2,33,35,36).
What are the key properties of 6-[(2-aminocyclohexyl)amino]-5-fluoro-2-[[5-[[4-(trifluoromethoxy)benzoyl]amino]-3-pyridinyl]amino]pyridine-3-carboxamide?
6-[(2-aminocyclohexyl)amino]-5-fluoro-2-[[5-[[4-(trifluoromethoxy)benzoyl]amino]-3-pyridinyl]amino]pyridine-3-carboxamide has a molecular weight of 547.51 g/mol, XLogP of 4.29, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-aminocyclohexyl)amino]-5-fluoro-2-[[5-[[4-(trifluoromethoxy)benzoyl]amino]-3-pyridinyl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 162542925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).