N-[4-[(3R)-1-(2-cyclohexylacetyl)pyrrolidin-3-yl]oxyphenyl]-3-pyridin-3-ylazetidine-1-carboxamide

C27H34N4O3 — CID 90011037

IUPACN-[4-[(3R)-1-(2-cyclohexylacetyl)pyrrolidin-3-yl]oxyphenyl]-3-pyridin-3-ylazetidine-1-carboxamide
SMILESO=C(CC1CCCCC1)N1CC[C@@H](Oc2ccc(NC(=O)N3CC(c4cccnc4)C3)cc2)C1
InChIInChI=1S/C27H34N4O3/c32-26(15-20-5-2-1-3-6-20)30-14-12-25(19-30)34-24-10-8-23(9-11-24)29-27(33)31-17-22(18-31)21-7-4-13-28-16-21/h4,7-11,13,16,20,22,25H,1-3,5-6,12,14-15,17-19H2,(H,29,33)/t25-/m1/s1
InChIKeyCCUDRAGLUCAARA-RUZDIDTESA-N
MW462.59 g/mol
LogP4.66
Rot. Bonds6

About N-[4-[(3R)-1-(2-cyclohexylacetyl)pyrrolidin-3-yl]oxyphenyl]-3-pyridin-3-ylazetidine-1-carboxamide

N-[4-[(3R)-1-(2-cyclohexylacetyl)pyrrolidin-3-yl]oxyphenyl]-3-pyridin-3-ylazetidine-1-carboxamide (PubChem CID 90011037) has the molecular formula C27H34N4O3 and a molecular weight of 462.59 g/mol. Its IUPAC name is N-[4-[(3R)-1-(2-cyclohexylacetyl)pyrrolidin-3-yl]oxyphenyl]-3-pyridin-3-ylazetidine-1-carboxamide.

Molecular Properties

Compound NameN-[4-[(3R)-1-(2-cyclohexylacetyl)pyrrolidin-3-yl]oxyphenyl]-3-pyridin-3-ylazetidine-1-carboxamide
PubChem CID90011037
Molecular FormulaC27H34N4O3
Molecular Weight462.59 g/mol
Exact Mass462.26
IUPAC NameN-[4-[(3R)-1-(2-cyclohexylacetyl)pyrrolidin-3-yl]oxyphenyl]-3-pyridin-3-ylazetidine-1-carboxamide
SMILESO=C(CC1CCCCC1)N1CC[C@@H](Oc2ccc(NC(=O)N3CC(c4cccnc4)C3)cc2)C1
InChIInChI=1S/C27H34N4O3/c32-26(15-20-5-2-1-3-6-20)30-14-12-25(19-30)34-24-10-8-23(9-11-24)29-27(33)31-17-22(18-31)21-7-4-13-28-16-21/h4,7-11,13,16,20,22,25H,1-3,5-6,12,14-15,17-19H2,(H,29,33)/t25-/m1/s1
InChIKeyCCUDRAGLUCAARA-RUZDIDTESA-N
XLogP4.66
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[1-(2-cyclohexylacetyl)pyrrolidin-3-yl]oxyphenyl]-3-pyridin-3-ylazetidine-1-carboxamide
CID 90011040
N-[4-[(3R)-1-(3-piperidin-1-ylpropanoyl)pyrrolidin-3-yl]oxyphenyl]-3-pyridin-3-ylazetidine-1-carboxamide
CID 90010939
N-[4-[(3R)-1-(2-ethoxyacetyl)pyrrolidin-3-yl]oxyphenyl]-3-pyridin-3-ylazetidine-1-carboxamide
CID 90011545
N-[4-[(3S)-1-[(2S)-2-methylbutanoyl]pyrrolidin-3-yl]oxyphenyl]-3-pyridin-3-ylazetidine-1-carboxamide
CID 86288688
N-[4-[1-[(2S)-oxolane-2-carbonyl]pyrrolidin-3-yl]oxyphenyl]-3-pyridin-3-ylazetidine-1-carboxamide
CID 90011158
N-[4-[(3R)-1-[(2R)-5-oxopyrrolidine-2-carbonyl]pyrrolidin-3-yl]oxyphenyl]-3-pyridin-3-ylazetidine-1-carboxamide
CID 86288529
N-[4-[1-(3-methylbutanoyl)azetidin-3-yl]oxyphenyl]-3-pyridin-3-ylazetidine-1-carboxamide
CID 90010905
N-[4-[(3R)-1-(3-methylthiophene-2-carbonyl)pyrrolidin-3-yl]oxyphenyl]-3-pyridin-3-ylazetidine-1-carboxamide
CID 90011179
N-[4-[1-(2-methylpropanoyl)azetidin-3-yl]oxyphenyl]-3-pyridin-3-ylazetidine-1-carboxamide
CID 90011030
N-[4-[1-(1-methylcyclohexanecarbonyl)piperidin-4-yl]phenyl]-3-pyridin-3-ylazetidine-1-carboxamide
CID 90011465
N-[4-[1-[2-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]piperidin-4-yl]phenyl]-3-pyridin-3-ylazetidine-1-carboxamide
CID 90011053
(3S)-N-(2,3-dihydro-1H-inden-5-yl)-3-pyridin-3-yloxypyrrolidine-1-carboxamide
CID 97078501

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3R)-1-(2-cyclohexylacetyl)pyrrolidin-3-yl]oxyphenyl]-3-pyridin-3-ylazetidine-1-carboxamide?
The IUPAC name of N-[4-[(3R)-1-(2-cyclohexylacetyl)pyrrolidin-3-yl]oxyphenyl]-3-pyridin-3-ylazetidine-1-carboxamide (CID 90011037) is N-[4-[(3R)-1-(2-cyclohexylacetyl)pyrrolidin-3-yl]oxyphenyl]-3-pyridin-3-ylazetidine-1-carboxamide.
What is the SMILES notation for N-[4-[(3R)-1-(2-cyclohexylacetyl)pyrrolidin-3-yl]oxyphenyl]-3-pyridin-3-ylazetidine-1-carboxamide?
The canonical SMILES for N-[4-[(3R)-1-(2-cyclohexylacetyl)pyrrolidin-3-yl]oxyphenyl]-3-pyridin-3-ylazetidine-1-carboxamide is O=C(CC1CCCCC1)N1CC[C@@H](Oc2ccc(NC(=O)N3CC(c4cccnc4)C3)cc2)C1.
What is the InChIKey of N-[4-[(3R)-1-(2-cyclohexylacetyl)pyrrolidin-3-yl]oxyphenyl]-3-pyridin-3-ylazetidine-1-carboxamide?
The InChIKey is CCUDRAGLUCAARA-RUZDIDTESA-N. The full InChI is InChI=1S/C27H34N4O3/c32-26(15-20-5-2-1-3-6-20)30-14-12-25(19-30)34-24-10-8-23(9-11-24)29-27(33)31-17-22(18-31)21-7-4-13-28-16-21/h4,7-11,13,16,20,22,25H,1-3,5-6,12,14-15,17-19H2,(H,29,33)/t25-/m1/s1.
What are the key properties of N-[4-[(3R)-1-(2-cyclohexylacetyl)pyrrolidin-3-yl]oxyphenyl]-3-pyridin-3-ylazetidine-1-carboxamide?
N-[4-[(3R)-1-(2-cyclohexylacetyl)pyrrolidin-3-yl]oxyphenyl]-3-pyridin-3-ylazetidine-1-carboxamide has a molecular weight of 462.59 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3R)-1-(2-cyclohexylacetyl)pyrrolidin-3-yl]oxyphenyl]-3-pyridin-3-ylazetidine-1-carboxamide is sourced from PubChem (CID 90011037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).