N-cyclopentyl-6-methyl-4-[5-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxamide

C28H35N5O2S — CID 122603007

IUPACN-cyclopentyl-6-methyl-4-[5-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxamide
SMILESCC1C=C(c2c[nH]c3ncc(-c4ccc(CN5CCOCC5)s4)cc23)CCN1C(=O)NC1CCCC1
InChIInChI=1S/C28H35N5O2S/c1-19-14-20(8-9-33(19)28(34)31-22-4-2-3-5-22)25-17-30-27-24(25)15-21(16-29-27)26-7-6-23(36-26)18-32-10-12-35-13-11-32/h6-7,14-17,19,22H,2-5,8-13,18H2,1H3,(H,29,30)(H,31,34)
InChIKeyAGKOMMVBVQUYCH-UHFFFAOYSA-N
MW505.69 g/mol
LogP5.25
Rot. Bonds5

About N-cyclopentyl-6-methyl-4-[5-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxamide

N-cyclopentyl-6-methyl-4-[5-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxamide (PubChem CID 122603007) has the molecular formula C28H35N5O2S and a molecular weight of 505.69 g/mol. Its IUPAC name is N-cyclopentyl-6-methyl-4-[5-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxamide.

Molecular Properties

Compound NameN-cyclopentyl-6-methyl-4-[5-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxamide
PubChem CID122603007
Molecular FormulaC28H35N5O2S
Molecular Weight505.69 g/mol
Exact Mass505.25
IUPAC NameN-cyclopentyl-6-methyl-4-[5-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxamide
SMILESCC1C=C(c2c[nH]c3ncc(-c4ccc(CN5CCOCC5)s4)cc23)CCN1C(=O)NC1CCCC1
InChIInChI=1S/C28H35N5O2S/c1-19-14-20(8-9-33(19)28(34)31-22-4-2-3-5-22)25-17-30-27-24(25)15-21(16-29-27)26-7-6-23(36-26)18-32-10-12-35-13-11-32/h6-7,14-17,19,22H,2-5,8-13,18H2,1H3,(H,29,30)(H,31,34)
InChIKeyAGKOMMVBVQUYCH-UHFFFAOYSA-N
XLogP5.25
TPSA73.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.69
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-6-methyl-4-[5-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxamide?
The IUPAC name of N-cyclopentyl-6-methyl-4-[5-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxamide (CID 122603007) is N-cyclopentyl-6-methyl-4-[5-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxamide.
What is the SMILES notation for N-cyclopentyl-6-methyl-4-[5-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxamide?
The canonical SMILES for N-cyclopentyl-6-methyl-4-[5-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxamide is CC1C=C(c2c[nH]c3ncc(-c4ccc(CN5CCOCC5)s4)cc23)CCN1C(=O)NC1CCCC1.
What is the InChIKey of N-cyclopentyl-6-methyl-4-[5-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxamide?
The InChIKey is AGKOMMVBVQUYCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O2S/c1-19-14-20(8-9-33(19)28(34)31-22-4-2-3-5-22)25-17-30-27-24(25)15-21(16-29-27)26-7-6-23(36-26)18-32-10-12-35-13-11-32/h6-7,14-17,19,22H,2-5,8-13,18H2,1H3,(H,29,30)(H,31,34).
What are the key properties of N-cyclopentyl-6-methyl-4-[5-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxamide?
N-cyclopentyl-6-methyl-4-[5-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxamide has a molecular weight of 505.69 g/mol, XLogP of 5.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-6-methyl-4-[5-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxamide is sourced from PubChem (CID 122603007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).