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

C27H27F3N8O2 — CID 91441205

IUPAC2-[morpholin-4-yl(propyl)amino]-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]pyridine-4-carboxamide
SMILESCCCN(c1cc(C(=O)Nc2ccc(-n3nc(-c4cccnc4)cc3C(F)(F)F)nc2)ccn1)N1CCOCC1
InChIInChI=1S/C27H27F3N8O2/c1-2-10-37(36-11-13-40-14-12-36)25-15-19(7-9-32-25)26(39)34-21-5-6-24(33-18-21)38-23(27(28,29)30)16-22(35-38)20-4-3-8-31-17-20/h3-9,15-18H,2,10-14H2,1H3,(H,34,39)
InChIKeyFTWQVELVOXJXOL-UHFFFAOYSA-N
MW552.56 g/mol
LogP4.46
Rot. Bonds8

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

2-[morpholin-4-yl(propyl)amino]-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]pyridine-4-carboxamide (PubChem CID 91441205) has the molecular formula C27H27F3N8O2 and a molecular weight of 552.56 g/mol. Its IUPAC name is 2-[morpholin-4-yl(propyl)amino]-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-[morpholin-4-yl(propyl)amino]-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]pyridine-4-carboxamide
PubChem CID91441205
Molecular FormulaC27H27F3N8O2
Molecular Weight552.56 g/mol
Exact Mass552.22
IUPAC Name2-[morpholin-4-yl(propyl)amino]-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]pyridine-4-carboxamide
SMILESCCCN(c1cc(C(=O)Nc2ccc(-n3nc(-c4cccnc4)cc3C(F)(F)F)nc2)ccn1)N1CCOCC1
InChIInChI=1S/C27H27F3N8O2/c1-2-10-37(36-11-13-40-14-12-36)25-15-19(7-9-32-25)26(39)34-21-5-6-24(33-18-21)38-23(27(28,29)30)16-22(35-38)20-4-3-8-31-17-20/h3-9,15-18H,2,10-14H2,1H3,(H,34,39)
InChIKeyFTWQVELVOXJXOL-UHFFFAOYSA-N
XLogP4.46
TPSA101.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.56
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[morpholin-4-yl(propyl)amino]-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]pyridine-4-carboxamide?
The IUPAC name of 2-[morpholin-4-yl(propyl)amino]-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]pyridine-4-carboxamide (CID 91441205) is 2-[morpholin-4-yl(propyl)amino]-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-[morpholin-4-yl(propyl)amino]-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]pyridine-4-carboxamide?
The canonical SMILES for 2-[morpholin-4-yl(propyl)amino]-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]pyridine-4-carboxamide is CCCN(c1cc(C(=O)Nc2ccc(-n3nc(-c4cccnc4)cc3C(F)(F)F)nc2)ccn1)N1CCOCC1.
What is the InChIKey of 2-[morpholin-4-yl(propyl)amino]-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]pyridine-4-carboxamide?
The InChIKey is FTWQVELVOXJXOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N8O2/c1-2-10-37(36-11-13-40-14-12-36)25-15-19(7-9-32-25)26(39)34-21-5-6-24(33-18-21)38-23(27(28,29)30)16-22(35-38)20-4-3-8-31-17-20/h3-9,15-18H,2,10-14H2,1H3,(H,34,39).
What are the key properties of 2-[morpholin-4-yl(propyl)amino]-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]pyridine-4-carboxamide?
2-[morpholin-4-yl(propyl)amino]-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]pyridine-4-carboxamide has a molecular weight of 552.56 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[morpholin-4-yl(propyl)amino]-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]pyridine-4-carboxamide is sourced from PubChem (CID 91441205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).