1-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-[(4-hydroxycyclohexyl)amino]ethanone

C27H33FN4O3 — CID 90412542

IUPAC1-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-[(4-hydroxycyclohexyl)amino]ethanone
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3CCN(C(=O)CNC4CCC(O)CC4)CC3)cc12
InChIInChI=1S/C27H33FN4O3/c1-35-25-7-2-18(28)14-22(25)21-8-11-29-27-23(21)15-24(31-27)17-9-12-32(13-10-17)26(34)16-30-19-3-5-20(33)6-4-19/h2,7-8,11,14-15,17,19-20,30,33H,3-6,9-10,12-13,16H2,1H3,(H,29,31)
InChIKeyMFMGZBUGOSVXOS-UHFFFAOYSA-N
MW480.58 g/mol
LogP3.98
Rot. Bonds6

About 1-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-[(4-hydroxycyclohexyl)amino]ethanone

1-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-[(4-hydroxycyclohexyl)amino]ethanone (PubChem CID 90412542) has the molecular formula C27H33FN4O3 and a molecular weight of 480.58 g/mol. Its IUPAC name is 1-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-[(4-hydroxycyclohexyl)amino]ethanone.

Molecular Properties

Compound Name1-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-[(4-hydroxycyclohexyl)amino]ethanone
PubChem CID90412542
Molecular FormulaC27H33FN4O3
Molecular Weight480.58 g/mol
Exact Mass480.25
IUPAC Name1-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-[(4-hydroxycyclohexyl)amino]ethanone
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3CCN(C(=O)CNC4CCC(O)CC4)CC3)cc12
InChIInChI=1S/C27H33FN4O3/c1-35-25-7-2-18(28)14-22(25)21-8-11-29-27-23(21)15-24(31-27)17-9-12-32(13-10-17)26(34)16-30-19-3-5-20(33)6-4-19/h2,7-8,11,14-15,17,19-20,30,33H,3-6,9-10,12-13,16H2,1H3,(H,29,31)
InChIKeyMFMGZBUGOSVXOS-UHFFFAOYSA-N
XLogP3.98
TPSA90.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.58
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-[(4-hydroxycyclohexyl)amino]ethanone?
The IUPAC name of 1-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-[(4-hydroxycyclohexyl)amino]ethanone (CID 90412542) is 1-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-[(4-hydroxycyclohexyl)amino]ethanone.
What is the SMILES notation for 1-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-[(4-hydroxycyclohexyl)amino]ethanone?
The canonical SMILES for 1-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-[(4-hydroxycyclohexyl)amino]ethanone is COc1ccc(F)cc1-c1ccnc2[nH]c(C3CCN(C(=O)CNC4CCC(O)CC4)CC3)cc12.
What is the InChIKey of 1-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-[(4-hydroxycyclohexyl)amino]ethanone?
The InChIKey is MFMGZBUGOSVXOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN4O3/c1-35-25-7-2-18(28)14-22(25)21-8-11-29-27-23(21)15-24(31-27)17-9-12-32(13-10-17)26(34)16-30-19-3-5-20(33)6-4-19/h2,7-8,11,14-15,17,19-20,30,33H,3-6,9-10,12-13,16H2,1H3,(H,29,31).
What are the key properties of 1-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-[(4-hydroxycyclohexyl)amino]ethanone?
1-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-[(4-hydroxycyclohexyl)amino]ethanone has a molecular weight of 480.58 g/mol, XLogP of 3.98, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-[(4-hydroxycyclohexyl)amino]ethanone is sourced from PubChem (CID 90412542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).