2-acetamido-N-[(1S)-1-[4-[1-(2-propan-2-yloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]pyridine-4-carboxamide

C28H33N5O4 — CID 91668747

IUPAC2-acetamido-N-[(1S)-1-[4-[1-(2-propan-2-yloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]pyridine-4-carboxamide
SMILESCC(=O)Nc1cc(C(=O)N[C@@H](C)c2ccc(OC3CCN(c4ccnc(OC(C)C)c4)C3)cc2)ccn1
InChIInChI=1S/C28H33N5O4/c1-18(2)36-27-16-23(10-13-30-27)33-14-11-25(17-33)37-24-7-5-21(6-8-24)19(3)31-28(35)22-9-12-29-26(15-22)32-20(4)34/h5-10,12-13,15-16,18-19,25H,11,14,17H2,1-4H3,(H,31,35)(H,29,32,34)/t19-,25?/m0/s1
InChIKeyWWLDUWVPIIXOHI-UBDBMELISA-N
MW503.60 g/mol
LogP4.37
Rot. Bonds9

About 2-acetamido-N-[(1S)-1-[4-[1-(2-propan-2-yloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]pyridine-4-carboxamide

2-acetamido-N-[(1S)-1-[4-[1-(2-propan-2-yloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]pyridine-4-carboxamide (PubChem CID 91668747) has the molecular formula C28H33N5O4 and a molecular weight of 503.60 g/mol. Its IUPAC name is 2-acetamido-N-[(1S)-1-[4-[1-(2-propan-2-yloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-acetamido-N-[(1S)-1-[4-[1-(2-propan-2-yloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]pyridine-4-carboxamide
PubChem CID91668747
Molecular FormulaC28H33N5O4
Molecular Weight503.60 g/mol
Exact Mass503.25
IUPAC Name2-acetamido-N-[(1S)-1-[4-[1-(2-propan-2-yloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]pyridine-4-carboxamide
SMILESCC(=O)Nc1cc(C(=O)N[C@@H](C)c2ccc(OC3CCN(c4ccnc(OC(C)C)c4)C3)cc2)ccn1
InChIInChI=1S/C28H33N5O4/c1-18(2)36-27-16-23(10-13-30-27)33-14-11-25(17-33)37-24-7-5-21(6-8-24)19(3)31-28(35)22-9-12-29-26(15-22)32-20(4)34/h5-10,12-13,15-16,18-19,25H,11,14,17H2,1-4H3,(H,31,35)(H,29,32,34)/t19-,25?/m0/s1
InChIKeyWWLDUWVPIIXOHI-UBDBMELISA-N
XLogP4.37
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.60
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-[(1S)-1-[4-[1-(2-propan-2-yloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]pyridine-4-carboxamide?
The IUPAC name of 2-acetamido-N-[(1S)-1-[4-[1-(2-propan-2-yloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]pyridine-4-carboxamide (CID 91668747) is 2-acetamido-N-[(1S)-1-[4-[1-(2-propan-2-yloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-acetamido-N-[(1S)-1-[4-[1-(2-propan-2-yloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]pyridine-4-carboxamide?
The canonical SMILES for 2-acetamido-N-[(1S)-1-[4-[1-(2-propan-2-yloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]pyridine-4-carboxamide is CC(=O)Nc1cc(C(=O)N[C@@H](C)c2ccc(OC3CCN(c4ccnc(OC(C)C)c4)C3)cc2)ccn1.
What is the InChIKey of 2-acetamido-N-[(1S)-1-[4-[1-(2-propan-2-yloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]pyridine-4-carboxamide?
The InChIKey is WWLDUWVPIIXOHI-UBDBMELISA-N. The full InChI is InChI=1S/C28H33N5O4/c1-18(2)36-27-16-23(10-13-30-27)33-14-11-25(17-33)37-24-7-5-21(6-8-24)19(3)31-28(35)22-9-12-29-26(15-22)32-20(4)34/h5-10,12-13,15-16,18-19,25H,11,14,17H2,1-4H3,(H,31,35)(H,29,32,34)/t19-,25?/m0/s1.
What are the key properties of 2-acetamido-N-[(1S)-1-[4-[1-(2-propan-2-yloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]pyridine-4-carboxamide?
2-acetamido-N-[(1S)-1-[4-[1-(2-propan-2-yloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]pyridine-4-carboxamide has a molecular weight of 503.60 g/mol, XLogP of 4.37, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-[(1S)-1-[4-[1-(2-propan-2-yloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]pyridine-4-carboxamide is sourced from PubChem (CID 91668747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).