N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-(3-pyridin-4-yl-2H-pyrazolo[3,4-b]pyridin-5-yl)-1H-pyrrole-2-carboxamide

C24H19ClN6O2 — CID 118879856

IUPACN-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-(3-pyridin-4-yl-2H-pyrazolo[3,4-b]pyridin-5-yl)-1H-pyrrole-2-carboxamide
SMILESO=C(N[C@H](CO)c1cccc(Cl)c1)c1cc(-c2cnc3n[nH]c(-c4ccncc4)c3c2)c[nH]1
InChIInChI=1S/C24H19ClN6O2/c25-18-3-1-2-15(8-18)21(13-32)29-24(33)20-10-17(11-27-20)16-9-19-22(14-4-6-26-7-5-14)30-31-23(19)28-12-16/h1-12,21,27,32H,13H2,(H,29,33)(H,28,30,31)/t21-/m1/s1
InChIKeyKYFZUCRZCQJEPG-OAQYLSRUSA-N
MW458.91 g/mol
LogP4.13
Rot. Bonds6

About N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-(3-pyridin-4-yl-2H-pyrazolo[3,4-b]pyridin-5-yl)-1H-pyrrole-2-carboxamide

N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-(3-pyridin-4-yl-2H-pyrazolo[3,4-b]pyridin-5-yl)-1H-pyrrole-2-carboxamide (PubChem CID 118879856) has the molecular formula C24H19ClN6O2 and a molecular weight of 458.91 g/mol. Its IUPAC name is N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-(3-pyridin-4-yl-2H-pyrazolo[3,4-b]pyridin-5-yl)-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-(3-pyridin-4-yl-2H-pyrazolo[3,4-b]pyridin-5-yl)-1H-pyrrole-2-carboxamide
PubChem CID118879856
Molecular FormulaC24H19ClN6O2
Molecular Weight458.91 g/mol
Exact Mass458.13
IUPAC NameN-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-(3-pyridin-4-yl-2H-pyrazolo[3,4-b]pyridin-5-yl)-1H-pyrrole-2-carboxamide
SMILESO=C(N[C@H](CO)c1cccc(Cl)c1)c1cc(-c2cnc3n[nH]c(-c4ccncc4)c3c2)c[nH]1
InChIInChI=1S/C24H19ClN6O2/c25-18-3-1-2-15(8-18)21(13-32)29-24(33)20-10-17(11-27-20)16-9-19-22(14-4-6-26-7-5-14)30-31-23(19)28-12-16/h1-12,21,27,32H,13H2,(H,29,33)(H,28,30,31)/t21-/m1/s1
InChIKeyKYFZUCRZCQJEPG-OAQYLSRUSA-N
XLogP4.13
TPSA119.58 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.91
LogP ≤ 54.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-(5-methyl-2-phenyl-4-pyridinyl)-1H-pyrrole-2-carboxamide
CID 59015807
N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide
CID 58641927
N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-chloro-2-(propan-2-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide
CID 155562528
N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-chloro-2-(propylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide
CID 139514473
N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3-pyridin-4-yl-1,2-dihydroimidazo[4,5-f]indazole-6-carboxamide
CID 138559774
N-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrrole-2-carboxamide
CID 118879872
N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-methyl-2-(2-methylanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide
CID 75034278
4-[5-chloro-2-(1,2-dideuteriopropan-2-ylamino)-4-pyridinyl]-N-[(1R)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide
CID 176610472
N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-chloro-2-(1,1,1,2-tetradeuteriopropan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide
CID 176610459
4-[5-chloro-2-[(4-methoxyphenyl)methylamino]-4-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide
CID 170265272
N-[1-(3-chlorophenyl)ethyl]-4-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1H-pyrrole-2-carboxamide
CID 118879838
N-[[2-chloro-4-[5-[5-[[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]carbamoyl]-1H-pyrrol-3-yl]-1H-pyrazol-4-yl]phenyl]methyl]-N-(pyridine-4-carbonyl)pyridine-4-carboxamide
CID 136651363

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-(3-pyridin-4-yl-2H-pyrazolo[3,4-b]pyridin-5-yl)-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-(3-pyridin-4-yl-2H-pyrazolo[3,4-b]pyridin-5-yl)-1H-pyrrole-2-carboxamide (CID 118879856) is N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-(3-pyridin-4-yl-2H-pyrazolo[3,4-b]pyridin-5-yl)-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-(3-pyridin-4-yl-2H-pyrazolo[3,4-b]pyridin-5-yl)-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-(3-pyridin-4-yl-2H-pyrazolo[3,4-b]pyridin-5-yl)-1H-pyrrole-2-carboxamide is O=C(N[C@H](CO)c1cccc(Cl)c1)c1cc(-c2cnc3n[nH]c(-c4ccncc4)c3c2)c[nH]1.
What is the InChIKey of N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-(3-pyridin-4-yl-2H-pyrazolo[3,4-b]pyridin-5-yl)-1H-pyrrole-2-carboxamide?
The InChIKey is KYFZUCRZCQJEPG-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H19ClN6O2/c25-18-3-1-2-15(8-18)21(13-32)29-24(33)20-10-17(11-27-20)16-9-19-22(14-4-6-26-7-5-14)30-31-23(19)28-12-16/h1-12,21,27,32H,13H2,(H,29,33)(H,28,30,31)/t21-/m1/s1.
What are the key properties of N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-(3-pyridin-4-yl-2H-pyrazolo[3,4-b]pyridin-5-yl)-1H-pyrrole-2-carboxamide?
N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-(3-pyridin-4-yl-2H-pyrazolo[3,4-b]pyridin-5-yl)-1H-pyrrole-2-carboxamide has a molecular weight of 458.91 g/mol, XLogP of 4.13, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-(3-pyridin-4-yl-2H-pyrazolo[3,4-b]pyridin-5-yl)-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 118879856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).