(2R)-N-cyclopropyl-N-[(1S)-1-[4-fluoro-1-(4-methoxybutyl)pyrrolo[2,3-b]pyridin-3-yl]ethyl]morpholine-2-carboxamide

C22H31FN4O3 — CID 66551835

IUPAC(2R)-N-cyclopropyl-N-[(1S)-1-[4-fluoro-1-(4-methoxybutyl)pyrrolo[2,3-b]pyridin-3-yl]ethyl]morpholine-2-carboxamide
SMILESCOCCCCn1cc([C@H](C)N(C(=O)[C@H]2CNCCO2)C2CC2)c2c(F)ccnc21
InChIInChI=1S/C22H31FN4O3/c1-15(27(16-5-6-16)22(28)19-13-24-9-12-30-19)17-14-26(10-3-4-11-29-2)21-20(17)18(23)7-8-25-21/h7-8,14-16,19,24H,3-6,9-13H2,1-2H3/t15-,19+/m0/s1
InChIKeyHABISHBOTHQKOM-HNAYVOBHSA-N
MW418.51 g/mol
LogP2.64
Rot. Bonds9

About (2R)-N-cyclopropyl-N-[(1S)-1-[4-fluoro-1-(4-methoxybutyl)pyrrolo[2,3-b]pyridin-3-yl]ethyl]morpholine-2-carboxamide

(2R)-N-cyclopropyl-N-[(1S)-1-[4-fluoro-1-(4-methoxybutyl)pyrrolo[2,3-b]pyridin-3-yl]ethyl]morpholine-2-carboxamide (PubChem CID 66551835) has the molecular formula C22H31FN4O3 and a molecular weight of 418.51 g/mol. Its IUPAC name is (2R)-N-cyclopropyl-N-[(1S)-1-[4-fluoro-1-(4-methoxybutyl)pyrrolo[2,3-b]pyridin-3-yl]ethyl]morpholine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-cyclopropyl-N-[(1S)-1-[4-fluoro-1-(4-methoxybutyl)pyrrolo[2,3-b]pyridin-3-yl]ethyl]morpholine-2-carboxamide
PubChem CID66551835
Molecular FormulaC22H31FN4O3
Molecular Weight418.51 g/mol
Exact Mass418.24
IUPAC Name(2R)-N-cyclopropyl-N-[(1S)-1-[4-fluoro-1-(4-methoxybutyl)pyrrolo[2,3-b]pyridin-3-yl]ethyl]morpholine-2-carboxamide
SMILESCOCCCCn1cc([C@H](C)N(C(=O)[C@H]2CNCCO2)C2CC2)c2c(F)ccnc21
InChIInChI=1S/C22H31FN4O3/c1-15(27(16-5-6-16)22(28)19-13-24-9-12-30-19)17-14-26(10-3-4-11-29-2)21-20(17)18(23)7-8-25-21/h7-8,14-16,19,24H,3-6,9-13H2,1-2H3/t15-,19+/m0/s1
InChIKeyHABISHBOTHQKOM-HNAYVOBHSA-N
XLogP2.64
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.51
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl N-[3-[3-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]pyrrolo[2,3-b]pyridin-1-yl]propyl]carbamate
CID 68308668
methyl N-[3-[3-[[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]methyl]-6-methylpyrrolo[2,3-b]pyridin-1-yl]propyl]carbamate
CID 168291230
methyl N-[3-[3-[[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]methyl]-4-methylpyrrolo[2,3-b]pyridin-1-yl]propyl]carbamate
CID 59494396
(2R)-N-cyclopropyl-N-[[1-(3-methoxypropyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]morpholine-2-carboxamide
CID 59494614
methyl N-[3-[3-[[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propyl]carbamate
CID 59494811
methyl N-[3-[3-[(1S)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]pyrrolo[2,3-b]pyridin-1-yl]propyl]carbamate
CID 89939608
methyl N-[3-[3-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]pyrazolo[5,4-b]pyridin-1-yl]propyl]carbamate
CID 117877474
(2R)-N-cyclopropyl-N-[(1R)-1-[1-(4-methoxybutyl)pyrrolo[2,3-b]pyridin-3-yl]ethyl]morpholine-2-carboxamide
CID 89939617
(2R)-N-cyclopropyl-N-[(1R)-1-[1-(4-methoxybutyl)-6-methylpyrrolo[2,3-b]pyridin-3-yl]ethyl]morpholine-2-carboxamide
CID 89939716
N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-2-methoxyacetamide
CID 118708556
(2R)-N-cyclopropyl-N-[(1R)-1-[5-fluoro-1-(4-methoxybutyl)pyrrolo[2,3-b]pyridin-3-yl]ethyl]morpholine-2-carboxamide
CID 68309983
(2R)-N-cyclopropyl-N-[(1S)-1-[1-(4-methoxybutyl)pyrrolo[2,3-b]pyridin-3-yl]ethyl]morpholine-2-carboxamide
CID 68310599

Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclopropyl-N-[(1S)-1-[4-fluoro-1-(4-methoxybutyl)pyrrolo[2,3-b]pyridin-3-yl]ethyl]morpholine-2-carboxamide?
The IUPAC name of (2R)-N-cyclopropyl-N-[(1S)-1-[4-fluoro-1-(4-methoxybutyl)pyrrolo[2,3-b]pyridin-3-yl]ethyl]morpholine-2-carboxamide (CID 66551835) is (2R)-N-cyclopropyl-N-[(1S)-1-[4-fluoro-1-(4-methoxybutyl)pyrrolo[2,3-b]pyridin-3-yl]ethyl]morpholine-2-carboxamide.
What is the SMILES notation for (2R)-N-cyclopropyl-N-[(1S)-1-[4-fluoro-1-(4-methoxybutyl)pyrrolo[2,3-b]pyridin-3-yl]ethyl]morpholine-2-carboxamide?
The canonical SMILES for (2R)-N-cyclopropyl-N-[(1S)-1-[4-fluoro-1-(4-methoxybutyl)pyrrolo[2,3-b]pyridin-3-yl]ethyl]morpholine-2-carboxamide is COCCCCn1cc([C@H](C)N(C(=O)[C@H]2CNCCO2)C2CC2)c2c(F)ccnc21.
What is the InChIKey of (2R)-N-cyclopropyl-N-[(1S)-1-[4-fluoro-1-(4-methoxybutyl)pyrrolo[2,3-b]pyridin-3-yl]ethyl]morpholine-2-carboxamide?
The InChIKey is HABISHBOTHQKOM-HNAYVOBHSA-N. The full InChI is InChI=1S/C22H31FN4O3/c1-15(27(16-5-6-16)22(28)19-13-24-9-12-30-19)17-14-26(10-3-4-11-29-2)21-20(17)18(23)7-8-25-21/h7-8,14-16,19,24H,3-6,9-13H2,1-2H3/t15-,19+/m0/s1.
What are the key properties of (2R)-N-cyclopropyl-N-[(1S)-1-[4-fluoro-1-(4-methoxybutyl)pyrrolo[2,3-b]pyridin-3-yl]ethyl]morpholine-2-carboxamide?
(2R)-N-cyclopropyl-N-[(1S)-1-[4-fluoro-1-(4-methoxybutyl)pyrrolo[2,3-b]pyridin-3-yl]ethyl]morpholine-2-carboxamide has a molecular weight of 418.51 g/mol, XLogP of 2.64, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-cyclopropyl-N-[(1S)-1-[4-fluoro-1-(4-methoxybutyl)pyrrolo[2,3-b]pyridin-3-yl]ethyl]morpholine-2-carboxamide is sourced from PubChem (CID 66551835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).