N-[(1S)-1-[4-[1-[2-(3,3-difluoropyrrolidin-1-yl)-3-fluoro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]propanamide

C24H29F3N4O2 — CID 91668873

IUPACN-[(1S)-1-[4-[1-[2-(3,3-difluoropyrrolidin-1-yl)-3-fluoro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]propanamide
SMILESCCC(=O)N[C@@H](C)c1ccc(OC2CCN(c3ccnc(N4CCC(F)(F)C4)c3F)C2)cc1
InChIInChI=1S/C24H29F3N4O2/c1-3-21(32)29-16(2)17-4-6-18(7-5-17)33-19-9-12-30(14-19)20-8-11-28-23(22(20)25)31-13-10-24(26,27)15-31/h4-8,11,16,19H,3,9-10,12-15H2,1-2H3,(H,29,32)/t16-,19?/m0/s1
InChIKeyFDUIOJYDWHKRIT-UCFFOFKASA-N
MW462.52 g/mol
LogP4.31
Rot. Bonds7

About N-[(1S)-1-[4-[1-[2-(3,3-difluoropyrrolidin-1-yl)-3-fluoro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]propanamide

N-[(1S)-1-[4-[1-[2-(3,3-difluoropyrrolidin-1-yl)-3-fluoro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]propanamide (PubChem CID 91668873) has the molecular formula C24H29F3N4O2 and a molecular weight of 462.52 g/mol. Its IUPAC name is N-[(1S)-1-[4-[1-[2-(3,3-difluoropyrrolidin-1-yl)-3-fluoro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]propanamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[1-[2-(3,3-difluoropyrrolidin-1-yl)-3-fluoro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]propanamide
PubChem CID91668873
Molecular FormulaC24H29F3N4O2
Molecular Weight462.52 g/mol
Exact Mass462.22
IUPAC NameN-[(1S)-1-[4-[1-[2-(3,3-difluoropyrrolidin-1-yl)-3-fluoro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]propanamide
SMILESCCC(=O)N[C@@H](C)c1ccc(OC2CCN(c3ccnc(N4CCC(F)(F)C4)c3F)C2)cc1
InChIInChI=1S/C24H29F3N4O2/c1-3-21(32)29-16(2)17-4-6-18(7-5-17)33-19-9-12-30(14-19)20-8-11-28-23(22(20)25)31-13-10-24(26,27)15-31/h4-8,11,16,19H,3,9-10,12-15H2,1-2H3,(H,29,32)/t16-,19?/m0/s1
InChIKeyFDUIOJYDWHKRIT-UCFFOFKASA-N
XLogP4.31
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.52
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[1-[2-(3,3-difluoropyrrolidin-1-yl)-3-fluoro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]propanamide?
The IUPAC name of N-[(1S)-1-[4-[1-[2-(3,3-difluoropyrrolidin-1-yl)-3-fluoro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]propanamide (CID 91668873) is N-[(1S)-1-[4-[1-[2-(3,3-difluoropyrrolidin-1-yl)-3-fluoro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]propanamide.
What is the SMILES notation for N-[(1S)-1-[4-[1-[2-(3,3-difluoropyrrolidin-1-yl)-3-fluoro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]propanamide?
The canonical SMILES for N-[(1S)-1-[4-[1-[2-(3,3-difluoropyrrolidin-1-yl)-3-fluoro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]propanamide is CCC(=O)N[C@@H](C)c1ccc(OC2CCN(c3ccnc(N4CCC(F)(F)C4)c3F)C2)cc1.
What is the InChIKey of N-[(1S)-1-[4-[1-[2-(3,3-difluoropyrrolidin-1-yl)-3-fluoro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]propanamide?
The InChIKey is FDUIOJYDWHKRIT-UCFFOFKASA-N. The full InChI is InChI=1S/C24H29F3N4O2/c1-3-21(32)29-16(2)17-4-6-18(7-5-17)33-19-9-12-30(14-19)20-8-11-28-23(22(20)25)31-13-10-24(26,27)15-31/h4-8,11,16,19H,3,9-10,12-15H2,1-2H3,(H,29,32)/t16-,19?/m0/s1.
What are the key properties of N-[(1S)-1-[4-[1-[2-(3,3-difluoropyrrolidin-1-yl)-3-fluoro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]propanamide?
N-[(1S)-1-[4-[1-[2-(3,3-difluoropyrrolidin-1-yl)-3-fluoro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]propanamide has a molecular weight of 462.52 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-[1-[2-(3,3-difluoropyrrolidin-1-yl)-3-fluoro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]propanamide is sourced from PubChem (CID 91668873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).