2-[ethyl(morpholin-4-yl)amino]-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]pyridine-4-carboxamide

C26H25F3N8O2 — CID 91088214

IUPAC2-[ethyl(morpholin-4-yl)amino]-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]pyridine-4-carboxamide
SMILESCCN(c1cc(C(=O)Nc2ccc(-n3nc(-c4cccnc4)cc3C(F)(F)F)nc2)ccn1)N1CCOCC1
InChIInChI=1S/C26H25F3N8O2/c1-2-36(35-10-12-39-13-11-35)24-14-18(7-9-31-24)25(38)33-20-5-6-23(32-17-20)37-22(26(27,28)29)15-21(34-37)19-4-3-8-30-16-19/h3-9,14-17H,2,10-13H2,1H3,(H,33,38)
InChIKeyDQIDUIXZLWQOCC-UHFFFAOYSA-N
MW538.53 g/mol
LogP4.07
Rot. Bonds7

About 2-[ethyl(morpholin-4-yl)amino]-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]pyridine-4-carboxamide

2-[ethyl(morpholin-4-yl)amino]-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]pyridine-4-carboxamide (PubChem CID 91088214) has the molecular formula C26H25F3N8O2 and a molecular weight of 538.53 g/mol. Its IUPAC name is 2-[ethyl(morpholin-4-yl)amino]-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-[ethyl(morpholin-4-yl)amino]-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]pyridine-4-carboxamide
PubChem CID91088214
Molecular FormulaC26H25F3N8O2
Molecular Weight538.53 g/mol
Exact Mass538.21
IUPAC Name2-[ethyl(morpholin-4-yl)amino]-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]pyridine-4-carboxamide
SMILESCCN(c1cc(C(=O)Nc2ccc(-n3nc(-c4cccnc4)cc3C(F)(F)F)nc2)ccn1)N1CCOCC1
InChIInChI=1S/C26H25F3N8O2/c1-2-36(35-10-12-39-13-11-35)24-14-18(7-9-31-24)25(38)33-20-5-6-23(32-17-20)37-22(26(27,28)29)15-21(34-37)19-4-3-8-30-16-19/h3-9,14-17H,2,10-13H2,1H3,(H,33,38)
InChIKeyDQIDUIXZLWQOCC-UHFFFAOYSA-N
XLogP4.07
TPSA101.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.53
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[ethyl(morpholin-4-yl)amino]-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]pyridine-4-carboxamide?
The IUPAC name of 2-[ethyl(morpholin-4-yl)amino]-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]pyridine-4-carboxamide (CID 91088214) is 2-[ethyl(morpholin-4-yl)amino]-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-[ethyl(morpholin-4-yl)amino]-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]pyridine-4-carboxamide?
The canonical SMILES for 2-[ethyl(morpholin-4-yl)amino]-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]pyridine-4-carboxamide is CCN(c1cc(C(=O)Nc2ccc(-n3nc(-c4cccnc4)cc3C(F)(F)F)nc2)ccn1)N1CCOCC1.
What is the InChIKey of 2-[ethyl(morpholin-4-yl)amino]-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]pyridine-4-carboxamide?
The InChIKey is DQIDUIXZLWQOCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N8O2/c1-2-36(35-10-12-39-13-11-35)24-14-18(7-9-31-24)25(38)33-20-5-6-23(32-17-20)37-22(26(27,28)29)15-21(34-37)19-4-3-8-30-16-19/h3-9,14-17H,2,10-13H2,1H3,(H,33,38).
What are the key properties of 2-[ethyl(morpholin-4-yl)amino]-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]pyridine-4-carboxamide?
2-[ethyl(morpholin-4-yl)amino]-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]pyridine-4-carboxamide has a molecular weight of 538.53 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl(morpholin-4-yl)amino]-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]pyridine-4-carboxamide is sourced from PubChem (CID 91088214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).