(4R)-4-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]-1-(1,2-oxazol-3-yl)pentan-2-one

C27H29F2N3O4 — CID 160740025

IUPAC(4R)-4-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]-1-(1,2-oxazol-3-yl)pentan-2-one
SMILESC[C@H](CC(=O)Cc1ccon1)c1ccc(OC2CCN(c3ccc(OCC4CC4(F)F)cn3)C2)cc1
InChIInChI=1S/C27H29F2N3O4/c1-18(12-22(33)13-21-9-11-35-31-21)19-2-4-23(5-3-19)36-25-8-10-32(16-25)26-7-6-24(15-30-26)34-17-20-14-27(20,28)29/h2-7,9,11,15,18,20,25H,8,10,12-14,16-17H2,1H3/t18-,20?,25?/m1/s1
InChIKeyRVLKHVYBMQPTPH-OBYNWZINSA-N
MW497.54 g/mol
LogP5.07
Rot. Bonds11

About (4R)-4-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]-1-(1,2-oxazol-3-yl)pentan-2-one

(4R)-4-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]-1-(1,2-oxazol-3-yl)pentan-2-one (PubChem CID 160740025) has the molecular formula C27H29F2N3O4 and a molecular weight of 497.54 g/mol. Its IUPAC name is (4R)-4-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]-1-(1,2-oxazol-3-yl)pentan-2-one.

Molecular Properties

Compound Name(4R)-4-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]-1-(1,2-oxazol-3-yl)pentan-2-one
PubChem CID160740025
Molecular FormulaC27H29F2N3O4
Molecular Weight497.54 g/mol
Exact Mass497.21
IUPAC Name(4R)-4-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]-1-(1,2-oxazol-3-yl)pentan-2-one
SMILESC[C@H](CC(=O)Cc1ccon1)c1ccc(OC2CCN(c3ccc(OCC4CC4(F)F)cn3)C2)cc1
InChIInChI=1S/C27H29F2N3O4/c1-18(12-22(33)13-21-9-11-35-31-21)19-2-4-23(5-3-19)36-25-8-10-32(16-25)26-7-6-24(15-30-26)34-17-20-14-27(20,28)29/h2-7,9,11,15,18,20,25H,8,10,12-14,16-17H2,1H3/t18-,20?,25?/m1/s1
InChIKeyRVLKHVYBMQPTPH-OBYNWZINSA-N
XLogP5.07
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.54
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (4R)-4-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]-1-(1,2-oxazol-3-yl)pentan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]-1-(1,2-oxazol-3-yl)pentan-2-one?
The IUPAC name of (4R)-4-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]-1-(1,2-oxazol-3-yl)pentan-2-one (CID 160740025) is (4R)-4-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]-1-(1,2-oxazol-3-yl)pentan-2-one.
What is the SMILES notation for (4R)-4-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]-1-(1,2-oxazol-3-yl)pentan-2-one?
The canonical SMILES for (4R)-4-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]-1-(1,2-oxazol-3-yl)pentan-2-one is C[C@H](CC(=O)Cc1ccon1)c1ccc(OC2CCN(c3ccc(OCC4CC4(F)F)cn3)C2)cc1.
What is the InChIKey of (4R)-4-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]-1-(1,2-oxazol-3-yl)pentan-2-one?
The InChIKey is RVLKHVYBMQPTPH-OBYNWZINSA-N. The full InChI is InChI=1S/C27H29F2N3O4/c1-18(12-22(33)13-21-9-11-35-31-21)19-2-4-23(5-3-19)36-25-8-10-32(16-25)26-7-6-24(15-30-26)34-17-20-14-27(20,28)29/h2-7,9,11,15,18,20,25H,8,10,12-14,16-17H2,1H3/t18-,20?,25?/m1/s1.
What are the key properties of (4R)-4-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]-1-(1,2-oxazol-3-yl)pentan-2-one?
(4R)-4-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]-1-(1,2-oxazol-3-yl)pentan-2-one has a molecular weight of 497.54 g/mol, XLogP of 5.07, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]-1-(1,2-oxazol-3-yl)pentan-2-one is sourced from PubChem (CID 160740025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).