4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[1-[(2R)-2-hydroxypropyl]pyrazol-4-yl]cyclohex-3-ene-1-carboxamide

C27H28FN5O3 — CID 90419675

IUPAC4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[1-[(2R)-2-hydroxypropyl]pyrazol-4-yl]cyclohex-3-ene-1-carboxamide
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCC(C(=O)Nc4cnn(C[C@@H](C)O)c4)CC3)cc12
InChIInChI=1S/C27H28FN5O3/c1-16(34)14-33-15-20(13-30-33)31-27(35)18-5-3-17(4-6-18)24-12-23-21(9-10-29-26(23)32-24)22-11-19(28)7-8-25(22)36-2/h3,7-13,15-16,18,34H,4-6,14H2,1-2H3,(H,29,32)(H,31,35)/t16-,18?/m1/s1
InChIKeyMMXDAUDRYPJSRM-PYUWXLGESA-N
MW489.55 g/mol
LogP4.78
Rot. Bonds7

About 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[1-[(2R)-2-hydroxypropyl]pyrazol-4-yl]cyclohex-3-ene-1-carboxamide

4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[1-[(2R)-2-hydroxypropyl]pyrazol-4-yl]cyclohex-3-ene-1-carboxamide (PubChem CID 90419675) has the molecular formula C27H28FN5O3 and a molecular weight of 489.55 g/mol. Its IUPAC name is 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[1-[(2R)-2-hydroxypropyl]pyrazol-4-yl]cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound Name4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[1-[(2R)-2-hydroxypropyl]pyrazol-4-yl]cyclohex-3-ene-1-carboxamide
PubChem CID90419675
Molecular FormulaC27H28FN5O3
Molecular Weight489.55 g/mol
Exact Mass489.22
IUPAC Name4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[1-[(2R)-2-hydroxypropyl]pyrazol-4-yl]cyclohex-3-ene-1-carboxamide
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCC(C(=O)Nc4cnn(C[C@@H](C)O)c4)CC3)cc12
InChIInChI=1S/C27H28FN5O3/c1-16(34)14-33-15-20(13-30-33)31-27(35)18-5-3-17(4-6-18)24-12-23-21(9-10-29-26(23)32-24)22-11-19(28)7-8-25(22)36-2/h3,7-13,15-16,18,34H,4-6,14H2,1-2H3,(H,29,32)(H,31,35)/t16-,18?/m1/s1
InChIKeyMMXDAUDRYPJSRM-PYUWXLGESA-N
XLogP4.78
TPSA105.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-[2-(difluoromethoxy)-5-fluorophenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 70497481
Pyrazolo[1,5-a]pyrimidine derivative 26
CID 58386265
1-(3-(1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrazol-3-yl)phenyl)-3-(3-methoxyphenyl)urea
CID 44587583
(2R)-2-[4-[[8-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]propan-1-ol
CID 59199061
2-(5-(difluoromethoxy)-1-(3-(dimethylamino)propyl)-1H-indazol-3-yl)-N-(1-hydroxy-2-methylpropan-2-yl)-5H-pyrrolo[3,2-b]pyrazine-7-carboxamide
CID 71280634
1-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone
CID 90412498
4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxylic acid
CID 90413704
US11098041, Example 19
CID 121249780
N-{2-Fluoro-4-[2-(1-methyl-1H-pyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-7-yl]-benzyl}-4-trifluoromethoxy-benzamide
CID 121249871
4-(1-methylpyrazol-4-yl)-6-(4-phenylmethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine
CID 165390855
N-[5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide
CID 137142996
US10544143, Example 577
CID 138686612

Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[1-[(2R)-2-hydroxypropyl]pyrazol-4-yl]cyclohex-3-ene-1-carboxamide?
The IUPAC name of 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[1-[(2R)-2-hydroxypropyl]pyrazol-4-yl]cyclohex-3-ene-1-carboxamide (CID 90419675) is 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[1-[(2R)-2-hydroxypropyl]pyrazol-4-yl]cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[1-[(2R)-2-hydroxypropyl]pyrazol-4-yl]cyclohex-3-ene-1-carboxamide?
The canonical SMILES for 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[1-[(2R)-2-hydroxypropyl]pyrazol-4-yl]cyclohex-3-ene-1-carboxamide is COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCC(C(=O)Nc4cnn(C[C@@H](C)O)c4)CC3)cc12.
What is the InChIKey of 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[1-[(2R)-2-hydroxypropyl]pyrazol-4-yl]cyclohex-3-ene-1-carboxamide?
The InChIKey is MMXDAUDRYPJSRM-PYUWXLGESA-N. The full InChI is InChI=1S/C27H28FN5O3/c1-16(34)14-33-15-20(13-30-33)31-27(35)18-5-3-17(4-6-18)24-12-23-21(9-10-29-26(23)32-24)22-11-19(28)7-8-25(22)36-2/h3,7-13,15-16,18,34H,4-6,14H2,1-2H3,(H,29,32)(H,31,35)/t16-,18?/m1/s1.
What are the key properties of 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[1-[(2R)-2-hydroxypropyl]pyrazol-4-yl]cyclohex-3-ene-1-carboxamide?
4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[1-[(2R)-2-hydroxypropyl]pyrazol-4-yl]cyclohex-3-ene-1-carboxamide has a molecular weight of 489.55 g/mol, XLogP of 4.78, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[1-[(2R)-2-hydroxypropyl]pyrazol-4-yl]cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 90419675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).