N-[3-[(2S)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]-4-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-(1H-indazol-6-ylamino)pyridine-3-carboxamide

C28H27F5N6O3 — CID 10188690

IUPACN-[3-[(2S)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]-4-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-(1H-indazol-6-ylamino)pyridine-3-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)C(F)(F)F)c(OC[C@@H](O)CN2CCCC2)c1)c1cccnc1Nc1ccc2cn[nH]c2c1
InChIInChI=1S/C28H27F5N6O3/c29-27(30,28(31,32)33)22-8-7-19(13-24(22)42-16-20(40)15-39-10-1-2-11-39)37-26(41)21-4-3-9-34-25(21)36-18-6-5-17-14-35-38-23(17)12-18/h3-9,12-14,20,40H,1-2,10-11,15-16H2,(H,34,36)(H,35,38)(H,37,41)/t20-/m0/s1
InChIKeyNBHXFCSDTHIPEH-FQEVSTJZSA-N
MW590.55 g/mol
LogP5.44
Rot. Bonds10

About N-[3-[(2S)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]-4-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-(1H-indazol-6-ylamino)pyridine-3-carboxamide

N-[3-[(2S)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]-4-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-(1H-indazol-6-ylamino)pyridine-3-carboxamide (PubChem CID 10188690) has the molecular formula C28H27F5N6O3 and a molecular weight of 590.55 g/mol. Its IUPAC name is N-[3-[(2S)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]-4-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-(1H-indazol-6-ylamino)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[(2S)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]-4-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-(1H-indazol-6-ylamino)pyridine-3-carboxamide
PubChem CID10188690
Molecular FormulaC28H27F5N6O3
Molecular Weight590.55 g/mol
Exact Mass590.21
IUPAC NameN-[3-[(2S)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]-4-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-(1H-indazol-6-ylamino)pyridine-3-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)C(F)(F)F)c(OC[C@@H](O)CN2CCCC2)c1)c1cccnc1Nc1ccc2cn[nH]c2c1
InChIInChI=1S/C28H27F5N6O3/c29-27(30,28(31,32)33)22-8-7-19(13-24(22)42-16-20(40)15-39-10-1-2-11-39)37-26(41)21-4-3-9-34-25(21)36-18-6-5-17-14-35-38-23(17)12-18/h3-9,12-14,20,40H,1-2,10-11,15-16H2,(H,34,36)(H,35,38)(H,37,41)/t20-/m0/s1
InChIKeyNBHXFCSDTHIPEH-FQEVSTJZSA-N
XLogP5.44
TPSA115.40 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.55
LogP ≤ 55.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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 N-[3-[(2S)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]-4-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-(1H-indazol-6-ylamino)pyridine-3-carboxamide?
The IUPAC name of N-[3-[(2S)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]-4-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-(1H-indazol-6-ylamino)pyridine-3-carboxamide (CID 10188690) is N-[3-[(2S)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]-4-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-(1H-indazol-6-ylamino)pyridine-3-carboxamide.
What is the SMILES notation for N-[3-[(2S)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]-4-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-(1H-indazol-6-ylamino)pyridine-3-carboxamide?
The canonical SMILES for N-[3-[(2S)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]-4-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-(1H-indazol-6-ylamino)pyridine-3-carboxamide is O=C(Nc1ccc(C(F)(F)C(F)(F)F)c(OC[C@@H](O)CN2CCCC2)c1)c1cccnc1Nc1ccc2cn[nH]c2c1.
What is the InChIKey of N-[3-[(2S)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]-4-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-(1H-indazol-6-ylamino)pyridine-3-carboxamide?
The InChIKey is NBHXFCSDTHIPEH-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H27F5N6O3/c29-27(30,28(31,32)33)22-8-7-19(13-24(22)42-16-20(40)15-39-10-1-2-11-39)37-26(41)21-4-3-9-34-25(21)36-18-6-5-17-14-35-38-23(17)12-18/h3-9,12-14,20,40H,1-2,10-11,15-16H2,(H,34,36)(H,35,38)(H,37,41)/t20-/m0/s1.
What are the key properties of N-[3-[(2S)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]-4-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-(1H-indazol-6-ylamino)pyridine-3-carboxamide?
N-[3-[(2S)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]-4-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-(1H-indazol-6-ylamino)pyridine-3-carboxamide has a molecular weight of 590.55 g/mol, XLogP of 5.44, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2S)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]-4-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-(1H-indazol-6-ylamino)pyridine-3-carboxamide is sourced from PubChem (CID 10188690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).