2-(1H-indazol-6-ylamino)-N-[3-[(1-methylpiperidin-4-yl)methoxy]-4-(1,1,2,2,2-pentafluoroethyl)phenyl]pyridine-3-carboxamide

C28H27F5N6O2 — CID 10166925

IUPAC2-(1H-indazol-6-ylamino)-N-[3-[(1-methylpiperidin-4-yl)methoxy]-4-(1,1,2,2,2-pentafluoroethyl)phenyl]pyridine-3-carboxamide
SMILESCN1CCC(COc2cc(NC(=O)c3cccnc3Nc3ccc4cn[nH]c4c3)ccc2C(F)(F)C(F)(F)F)CC1
InChIInChI=1S/C28H27F5N6O2/c1-39-11-8-17(9-12-39)16-41-24-14-20(6-7-22(24)27(29,30)28(31,32)33)37-26(40)21-3-2-10-34-25(21)36-19-5-4-18-15-35-38-23(18)13-19/h2-7,10,13-15,17H,8-9,11-12,16H2,1H3,(H,34,36)(H,35,38)(H,37,40)
InChIKeyBHDASFFDRXRONE-UHFFFAOYSA-N
MW574.55 g/mol
LogP6.33
Rot. Bonds8

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

2-(1H-indazol-6-ylamino)-N-[3-[(1-methylpiperidin-4-yl)methoxy]-4-(1,1,2,2,2-pentafluoroethyl)phenyl]pyridine-3-carboxamide (PubChem CID 10166925) has the molecular formula C28H27F5N6O2 and a molecular weight of 574.55 g/mol. Its IUPAC name is 2-(1H-indazol-6-ylamino)-N-[3-[(1-methylpiperidin-4-yl)methoxy]-4-(1,1,2,2,2-pentafluoroethyl)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(1H-indazol-6-ylamino)-N-[3-[(1-methylpiperidin-4-yl)methoxy]-4-(1,1,2,2,2-pentafluoroethyl)phenyl]pyridine-3-carboxamide
PubChem CID10166925
Molecular FormulaC28H27F5N6O2
Molecular Weight574.55 g/mol
Exact Mass574.21
IUPAC Name2-(1H-indazol-6-ylamino)-N-[3-[(1-methylpiperidin-4-yl)methoxy]-4-(1,1,2,2,2-pentafluoroethyl)phenyl]pyridine-3-carboxamide
SMILESCN1CCC(COc2cc(NC(=O)c3cccnc3Nc3ccc4cn[nH]c4c3)ccc2C(F)(F)C(F)(F)F)CC1
InChIInChI=1S/C28H27F5N6O2/c1-39-11-8-17(9-12-39)16-41-24-14-20(6-7-22(24)27(29,30)28(31,32)33)37-26(40)21-3-2-10-34-25(21)36-19-5-4-18-15-35-38-23(18)13-19/h2-7,10,13-15,17H,8-9,11-12,16H2,1H3,(H,34,36)(H,35,38)(H,37,40)
InChIKeyBHDASFFDRXRONE-UHFFFAOYSA-N
XLogP6.33
TPSA95.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.55
LogP ≤ 56.33
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-[3-[(1-methylpiperidin-4-yl)methoxy]-4-(1,1,2,2,2-pentafluoroethyl)phenyl]pyridine-3-carboxamide?
The IUPAC name of 2-(1H-indazol-6-ylamino)-N-[3-[(1-methylpiperidin-4-yl)methoxy]-4-(1,1,2,2,2-pentafluoroethyl)phenyl]pyridine-3-carboxamide (CID 10166925) is 2-(1H-indazol-6-ylamino)-N-[3-[(1-methylpiperidin-4-yl)methoxy]-4-(1,1,2,2,2-pentafluoroethyl)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-(1H-indazol-6-ylamino)-N-[3-[(1-methylpiperidin-4-yl)methoxy]-4-(1,1,2,2,2-pentafluoroethyl)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 2-(1H-indazol-6-ylamino)-N-[3-[(1-methylpiperidin-4-yl)methoxy]-4-(1,1,2,2,2-pentafluoroethyl)phenyl]pyridine-3-carboxamide is CN1CCC(COc2cc(NC(=O)c3cccnc3Nc3ccc4cn[nH]c4c3)ccc2C(F)(F)C(F)(F)F)CC1.
What is the InChIKey of 2-(1H-indazol-6-ylamino)-N-[3-[(1-methylpiperidin-4-yl)methoxy]-4-(1,1,2,2,2-pentafluoroethyl)phenyl]pyridine-3-carboxamide?
The InChIKey is BHDASFFDRXRONE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F5N6O2/c1-39-11-8-17(9-12-39)16-41-24-14-20(6-7-22(24)27(29,30)28(31,32)33)37-26(40)21-3-2-10-34-25(21)36-19-5-4-18-15-35-38-23(18)13-19/h2-7,10,13-15,17H,8-9,11-12,16H2,1H3,(H,34,36)(H,35,38)(H,37,40).
What are the key properties of 2-(1H-indazol-6-ylamino)-N-[3-[(1-methylpiperidin-4-yl)methoxy]-4-(1,1,2,2,2-pentafluoroethyl)phenyl]pyridine-3-carboxamide?
2-(1H-indazol-6-ylamino)-N-[3-[(1-methylpiperidin-4-yl)methoxy]-4-(1,1,2,2,2-pentafluoroethyl)phenyl]pyridine-3-carboxamide has a molecular weight of 574.55 g/mol, XLogP of 6.33, 8 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-[3-[(1-methylpiperidin-4-yl)methoxy]-4-(1,1,2,2,2-pentafluoroethyl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 10166925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).