4-acetamido-N-[(1S)-1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]piperidine-1-carboxamide

C29H37F2N5O4 — CID 91668851

IUPAC4-acetamido-N-[(1S)-1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]piperidine-1-carboxamide
SMILESCC(=O)NC1CCN(C(=O)N[C@@H](C)c2ccc(OC3CCN(c4ccc(OCC5CC5(F)F)cn4)C3)cc2)CC1
InChIInChI=1S/C29H37F2N5O4/c1-19(33-28(38)35-12-9-23(10-13-35)34-20(2)37)21-3-5-24(6-4-21)40-26-11-14-36(17-26)27-8-7-25(16-32-27)39-18-22-15-29(22,30)31/h3-8,16,19,22-23,26H,9-15,17-18H2,1-2H3,(H,33,38)(H,34,37)/t19-,22?,26?/m0/s1
InChIKeyPKVDNZBZXZTXEH-SFCRKBEJSA-N
MW557.64 g/mol
LogP4.14
Rot. Bonds9

About 4-acetamido-N-[(1S)-1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]piperidine-1-carboxamide

4-acetamido-N-[(1S)-1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]piperidine-1-carboxamide (PubChem CID 91668851) has the molecular formula C29H37F2N5O4 and a molecular weight of 557.64 g/mol. Its IUPAC name is 4-acetamido-N-[(1S)-1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-acetamido-N-[(1S)-1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]piperidine-1-carboxamide
PubChem CID91668851
Molecular FormulaC29H37F2N5O4
Molecular Weight557.64 g/mol
Exact Mass557.28
IUPAC Name4-acetamido-N-[(1S)-1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]piperidine-1-carboxamide
SMILESCC(=O)NC1CCN(C(=O)N[C@@H](C)c2ccc(OC3CCN(c4ccc(OCC5CC5(F)F)cn4)C3)cc2)CC1
InChIInChI=1S/C29H37F2N5O4/c1-19(33-28(38)35-12-9-23(10-13-35)34-20(2)37)21-3-5-24(6-4-21)40-26-11-14-36(17-26)27-8-7-25(16-32-27)39-18-22-15-29(22,30)31/h3-8,16,19,22-23,26H,9-15,17-18H2,1-2H3,(H,33,38)(H,34,37)/t19-,22?,26?/m0/s1
InChIKeyPKVDNZBZXZTXEH-SFCRKBEJSA-N
XLogP4.14
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.64
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-acetamido-N-[(1S)-1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]piperidine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-acetamido-N-[(1S)-1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]piperidine-1-carboxamide?
The IUPAC name of 4-acetamido-N-[(1S)-1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]piperidine-1-carboxamide (CID 91668851) is 4-acetamido-N-[(1S)-1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]piperidine-1-carboxamide.
What is the SMILES notation for 4-acetamido-N-[(1S)-1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]piperidine-1-carboxamide?
The canonical SMILES for 4-acetamido-N-[(1S)-1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]piperidine-1-carboxamide is CC(=O)NC1CCN(C(=O)N[C@@H](C)c2ccc(OC3CCN(c4ccc(OCC5CC5(F)F)cn4)C3)cc2)CC1.
What is the InChIKey of 4-acetamido-N-[(1S)-1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]piperidine-1-carboxamide?
The InChIKey is PKVDNZBZXZTXEH-SFCRKBEJSA-N. The full InChI is InChI=1S/C29H37F2N5O4/c1-19(33-28(38)35-12-9-23(10-13-35)34-20(2)37)21-3-5-24(6-4-21)40-26-11-14-36(17-26)27-8-7-25(16-32-27)39-18-22-15-29(22,30)31/h3-8,16,19,22-23,26H,9-15,17-18H2,1-2H3,(H,33,38)(H,34,37)/t19-,22?,26?/m0/s1.
What are the key properties of 4-acetamido-N-[(1S)-1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]piperidine-1-carboxamide?
4-acetamido-N-[(1S)-1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]piperidine-1-carboxamide has a molecular weight of 557.64 g/mol, XLogP of 4.14, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-N-[(1S)-1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]piperidine-1-carboxamide is sourced from PubChem (CID 91668851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).