N-[4-[1-[(2S)-2-methylbutanoyl]piperidin-4-yl]oxyphenyl]-1-pyridin-3-ylpyrrolidine-3-carboxamide

C26H34N4O3 — CID 140621510

IUPACN-[4-[1-[(2S)-2-methylbutanoyl]piperidin-4-yl]oxyphenyl]-1-pyridin-3-ylpyrrolidine-3-carboxamide
SMILESCC[C@H](C)C(=O)N1CCC(Oc2ccc(NC(=O)C3CCN(c4cccnc4)C3)cc2)CC1
InChIInChI=1S/C26H34N4O3/c1-3-19(2)26(32)29-15-11-24(12-16-29)33-23-8-6-21(7-9-23)28-25(31)20-10-14-30(18-20)22-5-4-13-27-17-22/h4-9,13,17,19-20,24H,3,10-12,14-16,18H2,1-2H3,(H,28,31)/t19-,20?/m0/s1
InChIKeyIPFGVIIJEDFOSM-XJDOXCRVSA-N
MW450.58 g/mol
LogP3.96
Rot. Bonds7

About N-[4-[1-[(2S)-2-methylbutanoyl]piperidin-4-yl]oxyphenyl]-1-pyridin-3-ylpyrrolidine-3-carboxamide

N-[4-[1-[(2S)-2-methylbutanoyl]piperidin-4-yl]oxyphenyl]-1-pyridin-3-ylpyrrolidine-3-carboxamide (PubChem CID 140621510) has the molecular formula C26H34N4O3 and a molecular weight of 450.58 g/mol. Its IUPAC name is N-[4-[1-[(2S)-2-methylbutanoyl]piperidin-4-yl]oxyphenyl]-1-pyridin-3-ylpyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[1-[(2S)-2-methylbutanoyl]piperidin-4-yl]oxyphenyl]-1-pyridin-3-ylpyrrolidine-3-carboxamide
PubChem CID140621510
Molecular FormulaC26H34N4O3
Molecular Weight450.58 g/mol
Exact Mass450.26
IUPAC NameN-[4-[1-[(2S)-2-methylbutanoyl]piperidin-4-yl]oxyphenyl]-1-pyridin-3-ylpyrrolidine-3-carboxamide
SMILESCC[C@H](C)C(=O)N1CCC(Oc2ccc(NC(=O)C3CCN(c4cccnc4)C3)cc2)CC1
InChIInChI=1S/C26H34N4O3/c1-3-19(2)26(32)29-15-11-24(12-16-29)33-23-8-6-21(7-9-23)28-25(31)20-10-14-30(18-20)22-5-4-13-27-17-22/h4-9,13,17,19-20,24H,3,10-12,14-16,18H2,1-2H3,(H,28,31)/t19-,20?/m0/s1
InChIKeyIPFGVIIJEDFOSM-XJDOXCRVSA-N
XLogP3.96
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[(2S)-2-methylbutanoyl]piperidin-4-yl]oxyphenyl]-1-pyridin-3-ylpyrrolidine-3-carboxamide?
The IUPAC name of N-[4-[1-[(2S)-2-methylbutanoyl]piperidin-4-yl]oxyphenyl]-1-pyridin-3-ylpyrrolidine-3-carboxamide (CID 140621510) is N-[4-[1-[(2S)-2-methylbutanoyl]piperidin-4-yl]oxyphenyl]-1-pyridin-3-ylpyrrolidine-3-carboxamide.
What is the SMILES notation for N-[4-[1-[(2S)-2-methylbutanoyl]piperidin-4-yl]oxyphenyl]-1-pyridin-3-ylpyrrolidine-3-carboxamide?
The canonical SMILES for N-[4-[1-[(2S)-2-methylbutanoyl]piperidin-4-yl]oxyphenyl]-1-pyridin-3-ylpyrrolidine-3-carboxamide is CC[C@H](C)C(=O)N1CCC(Oc2ccc(NC(=O)C3CCN(c4cccnc4)C3)cc2)CC1.
What is the InChIKey of N-[4-[1-[(2S)-2-methylbutanoyl]piperidin-4-yl]oxyphenyl]-1-pyridin-3-ylpyrrolidine-3-carboxamide?
The InChIKey is IPFGVIIJEDFOSM-XJDOXCRVSA-N. The full InChI is InChI=1S/C26H34N4O3/c1-3-19(2)26(32)29-15-11-24(12-16-29)33-23-8-6-21(7-9-23)28-25(31)20-10-14-30(18-20)22-5-4-13-27-17-22/h4-9,13,17,19-20,24H,3,10-12,14-16,18H2,1-2H3,(H,28,31)/t19-,20?/m0/s1.
What are the key properties of N-[4-[1-[(2S)-2-methylbutanoyl]piperidin-4-yl]oxyphenyl]-1-pyridin-3-ylpyrrolidine-3-carboxamide?
N-[4-[1-[(2S)-2-methylbutanoyl]piperidin-4-yl]oxyphenyl]-1-pyridin-3-ylpyrrolidine-3-carboxamide has a molecular weight of 450.58 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-[(2S)-2-methylbutanoyl]piperidin-4-yl]oxyphenyl]-1-pyridin-3-ylpyrrolidine-3-carboxamide is sourced from PubChem (CID 140621510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).