2-(1H-indazol-6-ylamino)-N-[4-(1,1,2,2,2-pentafluoroethyl)-3-(2-piperidin-1-ylethoxy)phenyl]pyridine-3-carboxamide

C28H27F5N6O2 — CID 10144707

IUPAC2-(1H-indazol-6-ylamino)-N-[4-(1,1,2,2,2-pentafluoroethyl)-3-(2-piperidin-1-ylethoxy)phenyl]pyridine-3-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)C(F)(F)F)c(OCCN2CCCCC2)c1)c1cccnc1Nc1ccc2cn[nH]c2c1
InChIInChI=1S/C28H27F5N6O2/c29-27(30,28(31,32)33)22-9-8-20(16-24(22)41-14-13-39-11-2-1-3-12-39)37-26(40)21-5-4-10-34-25(21)36-19-7-6-18-17-35-38-23(18)15-19/h4-10,15-17H,1-3,11-14H2,(H,34,36)(H,35,38)(H,37,40)
InChIKeyZYSRMCKBFFXKQD-UHFFFAOYSA-N
MW574.55 g/mol
LogP6.47
Rot. Bonds9

About 2-(1H-indazol-6-ylamino)-N-[4-(1,1,2,2,2-pentafluoroethyl)-3-(2-piperidin-1-ylethoxy)phenyl]pyridine-3-carboxamide

2-(1H-indazol-6-ylamino)-N-[4-(1,1,2,2,2-pentafluoroethyl)-3-(2-piperidin-1-ylethoxy)phenyl]pyridine-3-carboxamide (PubChem CID 10144707) has the molecular formula C28H27F5N6O2 and a molecular weight of 574.55 g/mol. Its IUPAC name is 2-(1H-indazol-6-ylamino)-N-[4-(1,1,2,2,2-pentafluoroethyl)-3-(2-piperidin-1-ylethoxy)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(1H-indazol-6-ylamino)-N-[4-(1,1,2,2,2-pentafluoroethyl)-3-(2-piperidin-1-ylethoxy)phenyl]pyridine-3-carboxamide
PubChem CID10144707
Molecular FormulaC28H27F5N6O2
Molecular Weight574.55 g/mol
Exact Mass574.21
IUPAC Name2-(1H-indazol-6-ylamino)-N-[4-(1,1,2,2,2-pentafluoroethyl)-3-(2-piperidin-1-ylethoxy)phenyl]pyridine-3-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)C(F)(F)F)c(OCCN2CCCCC2)c1)c1cccnc1Nc1ccc2cn[nH]c2c1
InChIInChI=1S/C28H27F5N6O2/c29-27(30,28(31,32)33)22-9-8-20(16-24(22)41-14-13-39-11-2-1-3-12-39)37-26(40)21-5-4-10-34-25(21)36-19-7-6-18-17-35-38-23(18)15-19/h4-10,15-17H,1-3,11-14H2,(H,34,36)(H,35,38)(H,37,40)
InChIKeyZYSRMCKBFFXKQD-UHFFFAOYSA-N
XLogP6.47
TPSA95.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.55
LogP ≤ 56.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-indazol-6-ylamino)-N-[4-(1,1,2,2,2-pentafluoroethyl)-3-(2-piperidin-1-ylethoxy)phenyl]pyridine-3-carboxamide?
The IUPAC name of 2-(1H-indazol-6-ylamino)-N-[4-(1,1,2,2,2-pentafluoroethyl)-3-(2-piperidin-1-ylethoxy)phenyl]pyridine-3-carboxamide (CID 10144707) is 2-(1H-indazol-6-ylamino)-N-[4-(1,1,2,2,2-pentafluoroethyl)-3-(2-piperidin-1-ylethoxy)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-(1H-indazol-6-ylamino)-N-[4-(1,1,2,2,2-pentafluoroethyl)-3-(2-piperidin-1-ylethoxy)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 2-(1H-indazol-6-ylamino)-N-[4-(1,1,2,2,2-pentafluoroethyl)-3-(2-piperidin-1-ylethoxy)phenyl]pyridine-3-carboxamide is O=C(Nc1ccc(C(F)(F)C(F)(F)F)c(OCCN2CCCCC2)c1)c1cccnc1Nc1ccc2cn[nH]c2c1.
What is the InChIKey of 2-(1H-indazol-6-ylamino)-N-[4-(1,1,2,2,2-pentafluoroethyl)-3-(2-piperidin-1-ylethoxy)phenyl]pyridine-3-carboxamide?
The InChIKey is ZYSRMCKBFFXKQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F5N6O2/c29-27(30,28(31,32)33)22-9-8-20(16-24(22)41-14-13-39-11-2-1-3-12-39)37-26(40)21-5-4-10-34-25(21)36-19-7-6-18-17-35-38-23(18)15-19/h4-10,15-17H,1-3,11-14H2,(H,34,36)(H,35,38)(H,37,40).
What are the key properties of 2-(1H-indazol-6-ylamino)-N-[4-(1,1,2,2,2-pentafluoroethyl)-3-(2-piperidin-1-ylethoxy)phenyl]pyridine-3-carboxamide?
2-(1H-indazol-6-ylamino)-N-[4-(1,1,2,2,2-pentafluoroethyl)-3-(2-piperidin-1-ylethoxy)phenyl]pyridine-3-carboxamide has a molecular weight of 574.55 g/mol, XLogP of 6.47, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indazol-6-ylamino)-N-[4-(1,1,2,2,2-pentafluoroethyl)-3-(2-piperidin-1-ylethoxy)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 10144707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).