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

C24H24ClN5O2 — CID 118879848

IUPACN-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-(5-pyrrolidin-1-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrrole-2-carboxamide
SMILESO=C(N[C@H](CO)c1cccc(Cl)c1)c1cc(-c2c[nH]c3ncc(N4CCCC4)cc23)c[nH]1
InChIInChI=1S/C24H24ClN5O2/c25-17-5-3-4-15(8-17)22(14-31)29-24(32)21-9-16(11-26-21)20-13-28-23-19(20)10-18(12-27-23)30-6-1-2-7-30/h3-5,8-13,22,26,31H,1-2,6-7,14H2,(H,27,28)(H,29,32)/t22-/m1/s1
InChIKeyHLIOVKVDELZDSD-JOCHJYFZSA-N
MW449.94 g/mol
LogP4.28
Rot. Bonds6

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

N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-(5-pyrrolidin-1-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrrole-2-carboxamide (PubChem CID 118879848) has the molecular formula C24H24ClN5O2 and a molecular weight of 449.94 g/mol. Its IUPAC name is N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-(5-pyrrolidin-1-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-(5-pyrrolidin-1-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrrole-2-carboxamide
PubChem CID118879848
Molecular FormulaC24H24ClN5O2
Molecular Weight449.94 g/mol
Exact Mass449.16
IUPAC NameN-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-(5-pyrrolidin-1-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrrole-2-carboxamide
SMILESO=C(N[C@H](CO)c1cccc(Cl)c1)c1cc(-c2c[nH]c3ncc(N4CCCC4)cc23)c[nH]1
InChIInChI=1S/C24H24ClN5O2/c25-17-5-3-4-15(8-17)22(14-31)29-24(32)21-9-16(11-26-21)20-13-28-23-19(20)10-18(12-27-23)30-6-1-2-7-30/h3-5,8-13,22,26,31H,1-2,6-7,14H2,(H,27,28)(H,29,32)/t22-/m1/s1
InChIKeyHLIOVKVDELZDSD-JOCHJYFZSA-N
XLogP4.28
TPSA97.04 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.94
LogP ≤ 54.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-(5-pyrrolidin-1-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-(5-pyrrolidin-1-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrrole-2-carboxamide (CID 118879848) is N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-(5-pyrrolidin-1-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-(5-pyrrolidin-1-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-(5-pyrrolidin-1-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrrole-2-carboxamide is O=C(N[C@H](CO)c1cccc(Cl)c1)c1cc(-c2c[nH]c3ncc(N4CCCC4)cc23)c[nH]1.
What is the InChIKey of N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-(5-pyrrolidin-1-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrrole-2-carboxamide?
The InChIKey is HLIOVKVDELZDSD-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H24ClN5O2/c25-17-5-3-4-15(8-17)22(14-31)29-24(32)21-9-16(11-26-21)20-13-28-23-19(20)10-18(12-27-23)30-6-1-2-7-30/h3-5,8-13,22,26,31H,1-2,6-7,14H2,(H,27,28)(H,29,32)/t22-/m1/s1.
What are the key properties of N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-(5-pyrrolidin-1-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrrole-2-carboxamide?
N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-(5-pyrrolidin-1-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrrole-2-carboxamide has a molecular weight of 449.94 g/mol, XLogP of 4.28, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-(5-pyrrolidin-1-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 118879848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).