1-[5-[2-[1-(5-fluoro-2-pyridinyl)pyrrol-3-yl]-2-oxoethyl]-2-pyridinyl]-4-morpholin-4-ylcyclohexane-1-carbonitrile

C27H28FN5O2 — CID 146881326

IUPAC1-[5-[2-[1-(5-fluoro-2-pyridinyl)pyrrol-3-yl]-2-oxoethyl]-2-pyridinyl]-4-morpholin-4-ylcyclohexane-1-carbonitrile
SMILESN#CC1(c2ccc(CC(=O)c3ccn(-c4ccc(F)cn4)c3)cn2)CCC(N2CCOCC2)CC1
InChIInChI=1S/C27H28FN5O2/c28-22-2-4-26(31-17-22)33-10-7-21(18-33)24(34)15-20-1-3-25(30-16-20)27(19-29)8-5-23(6-9-27)32-11-13-35-14-12-32/h1-4,7,10,16-18,23H,5-6,8-9,11-15H2
InChIKeySTLPKFWKWKYYEE-UHFFFAOYSA-N
MW473.55 g/mol
LogP3.87
Rot. Bonds6

About 1-[5-[2-[1-(5-fluoro-2-pyridinyl)pyrrol-3-yl]-2-oxoethyl]-2-pyridinyl]-4-morpholin-4-ylcyclohexane-1-carbonitrile

1-[5-[2-[1-(5-fluoro-2-pyridinyl)pyrrol-3-yl]-2-oxoethyl]-2-pyridinyl]-4-morpholin-4-ylcyclohexane-1-carbonitrile (PubChem CID 146881326) has the molecular formula C27H28FN5O2 and a molecular weight of 473.55 g/mol. Its IUPAC name is 1-[5-[2-[1-(5-fluoro-2-pyridinyl)pyrrol-3-yl]-2-oxoethyl]-2-pyridinyl]-4-morpholin-4-ylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-[5-[2-[1-(5-fluoro-2-pyridinyl)pyrrol-3-yl]-2-oxoethyl]-2-pyridinyl]-4-morpholin-4-ylcyclohexane-1-carbonitrile
PubChem CID146881326
Molecular FormulaC27H28FN5O2
Molecular Weight473.55 g/mol
Exact Mass473.22
IUPAC Name1-[5-[2-[1-(5-fluoro-2-pyridinyl)pyrrol-3-yl]-2-oxoethyl]-2-pyridinyl]-4-morpholin-4-ylcyclohexane-1-carbonitrile
SMILESN#CC1(c2ccc(CC(=O)c3ccn(-c4ccc(F)cn4)c3)cn2)CCC(N2CCOCC2)CC1
InChIInChI=1S/C27H28FN5O2/c28-22-2-4-26(31-17-22)33-10-7-21(18-33)24(34)15-20-1-3-25(30-16-20)27(19-29)8-5-23(6-9-27)32-11-13-35-14-12-32/h1-4,7,10,16-18,23H,5-6,8-9,11-15H2
InChIKeySTLPKFWKWKYYEE-UHFFFAOYSA-N
XLogP3.87
TPSA84.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-[1-(5-fluoro-2-pyridinyl)pyrrol-3-yl]-2-oxoethyl]-2-pyridinyl]-4-morpholin-4-ylcyclohexane-1-carbonitrile?
The IUPAC name of 1-[5-[2-[1-(5-fluoro-2-pyridinyl)pyrrol-3-yl]-2-oxoethyl]-2-pyridinyl]-4-morpholin-4-ylcyclohexane-1-carbonitrile (CID 146881326) is 1-[5-[2-[1-(5-fluoro-2-pyridinyl)pyrrol-3-yl]-2-oxoethyl]-2-pyridinyl]-4-morpholin-4-ylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-[5-[2-[1-(5-fluoro-2-pyridinyl)pyrrol-3-yl]-2-oxoethyl]-2-pyridinyl]-4-morpholin-4-ylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-[5-[2-[1-(5-fluoro-2-pyridinyl)pyrrol-3-yl]-2-oxoethyl]-2-pyridinyl]-4-morpholin-4-ylcyclohexane-1-carbonitrile is N#CC1(c2ccc(CC(=O)c3ccn(-c4ccc(F)cn4)c3)cn2)CCC(N2CCOCC2)CC1.
What is the InChIKey of 1-[5-[2-[1-(5-fluoro-2-pyridinyl)pyrrol-3-yl]-2-oxoethyl]-2-pyridinyl]-4-morpholin-4-ylcyclohexane-1-carbonitrile?
The InChIKey is STLPKFWKWKYYEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O2/c28-22-2-4-26(31-17-22)33-10-7-21(18-33)24(34)15-20-1-3-25(30-16-20)27(19-29)8-5-23(6-9-27)32-11-13-35-14-12-32/h1-4,7,10,16-18,23H,5-6,8-9,11-15H2.
What are the key properties of 1-[5-[2-[1-(5-fluoro-2-pyridinyl)pyrrol-3-yl]-2-oxoethyl]-2-pyridinyl]-4-morpholin-4-ylcyclohexane-1-carbonitrile?
1-[5-[2-[1-(5-fluoro-2-pyridinyl)pyrrol-3-yl]-2-oxoethyl]-2-pyridinyl]-4-morpholin-4-ylcyclohexane-1-carbonitrile has a molecular weight of 473.55 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-[1-(5-fluoro-2-pyridinyl)pyrrol-3-yl]-2-oxoethyl]-2-pyridinyl]-4-morpholin-4-ylcyclohexane-1-carbonitrile is sourced from PubChem (CID 146881326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).