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

C25H32FN3O3 — CID 91668735

IUPAC3-fluoro-N-[(1S)-1-[4-[1-(2-propan-2-yloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]cyclobutane-1-carboxamide
SMILESCC(C)Oc1cc(N2CCC(Oc3ccc([C@H](C)NC(=O)C4CC(F)C4)cc3)C2)ccn1
InChIInChI=1S/C25H32FN3O3/c1-16(2)31-24-14-21(8-10-27-24)29-11-9-23(15-29)32-22-6-4-18(5-7-22)17(3)28-25(30)19-12-20(26)13-19/h4-8,10,14,16-17,19-20,23H,9,11-13,15H2,1-3H3,(H,28,30)/t17-,19?,20?,23?/m0/s1
InChIKeyGDGHKQVEMDWPSN-HHDQJYCRSA-N
MW441.55 g/mol
LogP4.45
Rot. Bonds8

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

3-fluoro-N-[(1S)-1-[4-[1-(2-propan-2-yloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]cyclobutane-1-carboxamide (PubChem CID 91668735) has the molecular formula C25H32FN3O3 and a molecular weight of 441.55 g/mol. Its IUPAC name is 3-fluoro-N-[(1S)-1-[4-[1-(2-propan-2-yloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]cyclobutane-1-carboxamide.

Molecular Properties

Compound Name3-fluoro-N-[(1S)-1-[4-[1-(2-propan-2-yloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]cyclobutane-1-carboxamide
PubChem CID91668735
Molecular FormulaC25H32FN3O3
Molecular Weight441.55 g/mol
Exact Mass441.24
IUPAC Name3-fluoro-N-[(1S)-1-[4-[1-(2-propan-2-yloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]cyclobutane-1-carboxamide
SMILESCC(C)Oc1cc(N2CCC(Oc3ccc([C@H](C)NC(=O)C4CC(F)C4)cc3)C2)ccn1
InChIInChI=1S/C25H32FN3O3/c1-16(2)31-24-14-21(8-10-27-24)29-11-9-23(15-29)32-22-6-4-18(5-7-22)17(3)28-25(30)19-12-20(26)13-19/h4-8,10,14,16-17,19-20,23H,9,11-13,15H2,1-3H3,(H,28,30)/t17-,19?,20?,23?/m0/s1
InChIKeyGDGHKQVEMDWPSN-HHDQJYCRSA-N
XLogP4.45
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[(1S)-1-[4-[1-(2-propan-2-yloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]cyclobutane-1-carboxamide?
The IUPAC name of 3-fluoro-N-[(1S)-1-[4-[1-(2-propan-2-yloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]cyclobutane-1-carboxamide (CID 91668735) is 3-fluoro-N-[(1S)-1-[4-[1-(2-propan-2-yloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]cyclobutane-1-carboxamide.
What is the SMILES notation for 3-fluoro-N-[(1S)-1-[4-[1-(2-propan-2-yloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]cyclobutane-1-carboxamide?
The canonical SMILES for 3-fluoro-N-[(1S)-1-[4-[1-(2-propan-2-yloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]cyclobutane-1-carboxamide is CC(C)Oc1cc(N2CCC(Oc3ccc([C@H](C)NC(=O)C4CC(F)C4)cc3)C2)ccn1.
What is the InChIKey of 3-fluoro-N-[(1S)-1-[4-[1-(2-propan-2-yloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]cyclobutane-1-carboxamide?
The InChIKey is GDGHKQVEMDWPSN-HHDQJYCRSA-N. The full InChI is InChI=1S/C25H32FN3O3/c1-16(2)31-24-14-21(8-10-27-24)29-11-9-23(15-29)32-22-6-4-18(5-7-22)17(3)28-25(30)19-12-20(26)13-19/h4-8,10,14,16-17,19-20,23H,9,11-13,15H2,1-3H3,(H,28,30)/t17-,19?,20?,23?/m0/s1.
What are the key properties of 3-fluoro-N-[(1S)-1-[4-[1-(2-propan-2-yloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]cyclobutane-1-carboxamide?
3-fluoro-N-[(1S)-1-[4-[1-(2-propan-2-yloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]cyclobutane-1-carboxamide has a molecular weight of 441.55 g/mol, XLogP of 4.45, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[(1S)-1-[4-[1-(2-propan-2-yloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]cyclobutane-1-carboxamide is sourced from PubChem (CID 91668735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).