N-[(1-hydroxycyclohexyl)methyl]-4-methyl-1-[[(2S)-pyrrolidin-2-yl]methyl]pyrrolo[2,3-b]pyridine-3-carboxamide

C21H30N4O2 — CID 69082241

IUPACN-[(1-hydroxycyclohexyl)methyl]-4-methyl-1-[[(2S)-pyrrolidin-2-yl]methyl]pyrrolo[2,3-b]pyridine-3-carboxamide
SMILESCc1ccnc2c1c(C(=O)NCC1(O)CCCCC1)cn2C[C@@H]1CCCN1
InChIInChI=1S/C21H30N4O2/c1-15-7-11-23-19-18(15)17(13-25(19)12-16-6-5-10-22-16)20(26)24-14-21(27)8-3-2-4-9-21/h7,11,13,16,22,27H,2-6,8-10,12,14H2,1H3,(H,24,26)/t16-/m0/s1
InChIKeyFSHWLIOQNXORNC-INIZCTEOSA-N
MW370.50 g/mol
LogP2.52
Rot. Bonds5

About N-[(1-hydroxycyclohexyl)methyl]-4-methyl-1-[[(2S)-pyrrolidin-2-yl]methyl]pyrrolo[2,3-b]pyridine-3-carboxamide

N-[(1-hydroxycyclohexyl)methyl]-4-methyl-1-[[(2S)-pyrrolidin-2-yl]methyl]pyrrolo[2,3-b]pyridine-3-carboxamide (PubChem CID 69082241) has the molecular formula C21H30N4O2 and a molecular weight of 370.50 g/mol. Its IUPAC name is N-[(1-hydroxycyclohexyl)methyl]-4-methyl-1-[[(2S)-pyrrolidin-2-yl]methyl]pyrrolo[2,3-b]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(1-hydroxycyclohexyl)methyl]-4-methyl-1-[[(2S)-pyrrolidin-2-yl]methyl]pyrrolo[2,3-b]pyridine-3-carboxamide
PubChem CID69082241
Molecular FormulaC21H30N4O2
Molecular Weight370.50 g/mol
Exact Mass370.24
IUPAC NameN-[(1-hydroxycyclohexyl)methyl]-4-methyl-1-[[(2S)-pyrrolidin-2-yl]methyl]pyrrolo[2,3-b]pyridine-3-carboxamide
SMILESCc1ccnc2c1c(C(=O)NCC1(O)CCCCC1)cn2C[C@@H]1CCCN1
InChIInChI=1S/C21H30N4O2/c1-15-7-11-23-19-18(15)17(13-25(19)12-16-6-5-10-22-16)20(26)24-14-21(27)8-3-2-4-9-21/h7,11,13,16,22,27H,2-6,8-10,12,14H2,1H3,(H,24,26)/t16-/m0/s1
InChIKeyFSHWLIOQNXORNC-INIZCTEOSA-N
XLogP2.52
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1-hydroxycyclohexyl)methyl]-4-methyl-1-[[(2S)-pyrrolidin-2-yl]methyl]pyrrolo[2,3-b]pyridine-3-carboxamide?
The IUPAC name of N-[(1-hydroxycyclohexyl)methyl]-4-methyl-1-[[(2S)-pyrrolidin-2-yl]methyl]pyrrolo[2,3-b]pyridine-3-carboxamide (CID 69082241) is N-[(1-hydroxycyclohexyl)methyl]-4-methyl-1-[[(2S)-pyrrolidin-2-yl]methyl]pyrrolo[2,3-b]pyridine-3-carboxamide.
What is the SMILES notation for N-[(1-hydroxycyclohexyl)methyl]-4-methyl-1-[[(2S)-pyrrolidin-2-yl]methyl]pyrrolo[2,3-b]pyridine-3-carboxamide?
The canonical SMILES for N-[(1-hydroxycyclohexyl)methyl]-4-methyl-1-[[(2S)-pyrrolidin-2-yl]methyl]pyrrolo[2,3-b]pyridine-3-carboxamide is Cc1ccnc2c1c(C(=O)NCC1(O)CCCCC1)cn2C[C@@H]1CCCN1.
What is the InChIKey of N-[(1-hydroxycyclohexyl)methyl]-4-methyl-1-[[(2S)-pyrrolidin-2-yl]methyl]pyrrolo[2,3-b]pyridine-3-carboxamide?
The InChIKey is FSHWLIOQNXORNC-INIZCTEOSA-N. The full InChI is InChI=1S/C21H30N4O2/c1-15-7-11-23-19-18(15)17(13-25(19)12-16-6-5-10-22-16)20(26)24-14-21(27)8-3-2-4-9-21/h7,11,13,16,22,27H,2-6,8-10,12,14H2,1H3,(H,24,26)/t16-/m0/s1.
What are the key properties of N-[(1-hydroxycyclohexyl)methyl]-4-methyl-1-[[(2S)-pyrrolidin-2-yl]methyl]pyrrolo[2,3-b]pyridine-3-carboxamide?
N-[(1-hydroxycyclohexyl)methyl]-4-methyl-1-[[(2S)-pyrrolidin-2-yl]methyl]pyrrolo[2,3-b]pyridine-3-carboxamide has a molecular weight of 370.50 g/mol, XLogP of 2.52, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-hydroxycyclohexyl)methyl]-4-methyl-1-[[(2S)-pyrrolidin-2-yl]methyl]pyrrolo[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 69082241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).