(1R,2R,3S,5S)-3-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-8-azabicyclo[3.2.1]octane-2-carboxamide

C37H38Cl2F2N4O4 — CID 67148624

IUPAC(1R,2R,3S,5S)-3-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-8-azabicyclo[3.2.1]octane-2-carboxamide
SMILESCOCCCc1cc(CN(C(=O)[C@@H]2[C@@H](c3ccc(OCc4cc(-c5c(F)ccc(F)c5Cl)no4)cc3)C[C@@H]3CC[C@H]2N3)C2CC2)c(Cl)cn1
InChIInChI=1S/C37H38Cl2F2N4O4/c1-47-14-2-3-23-15-22(29(38)18-42-23)19-45(25-7-8-25)37(46)34-28(16-24-6-13-32(34)43-24)21-4-9-26(10-5-21)48-20-27-17-33(44-49-27)35-30(40)11-12-31(41)36(35)39/h4-5,9-12,15,17-18,24-25,28,32,34,43H,2-3,6-8,13-14,16,19-20H2,1H3/t24-,28+,32+,34+/m0/s1
InChIKeyVJTVWNKSAZAKSZ-PGJMPNCPSA-N
MW711.64 g/mol
LogP7.89
Rot. Bonds13

About (1R,2R,3S,5S)-3-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-8-azabicyclo[3.2.1]octane-2-carboxamide

(1R,2R,3S,5S)-3-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-8-azabicyclo[3.2.1]octane-2-carboxamide (PubChem CID 67148624) has the molecular formula C37H38Cl2F2N4O4 and a molecular weight of 711.64 g/mol. Its IUPAC name is (1R,2R,3S,5S)-3-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-8-azabicyclo[3.2.1]octane-2-carboxamide.

Molecular Properties

Compound Name(1R,2R,3S,5S)-3-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-8-azabicyclo[3.2.1]octane-2-carboxamide
PubChem CID67148624
Molecular FormulaC37H38Cl2F2N4O4
Molecular Weight711.64 g/mol
Exact Mass710.22
IUPAC Name(1R,2R,3S,5S)-3-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-8-azabicyclo[3.2.1]octane-2-carboxamide
SMILESCOCCCc1cc(CN(C(=O)[C@@H]2[C@@H](c3ccc(OCc4cc(-c5c(F)ccc(F)c5Cl)no4)cc3)C[C@@H]3CC[C@H]2N3)C2CC2)c(Cl)cn1
InChIInChI=1S/C37H38Cl2F2N4O4/c1-47-14-2-3-23-15-22(29(38)18-42-23)19-45(25-7-8-25)37(46)34-28(16-24-6-13-32(34)43-24)21-4-9-26(10-5-21)48-20-27-17-33(44-49-27)35-30(40)11-12-31(41)36(35)39/h4-5,9-12,15,17-18,24-25,28,32,34,43H,2-3,6-8,13-14,16,19-20H2,1H3/t24-,28+,32+,34+/m0/s1
InChIKeyVJTVWNKSAZAKSZ-PGJMPNCPSA-N
XLogP7.89
TPSA89.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.64
LogP ≤ 57.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze (1R,2R,3S,5S)-3-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-8-azabicyclo[3.2.1]octane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,5S)-3-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-8-azabicyclo[3.2.1]octane-2-carboxamide?
The IUPAC name of (1R,2R,3S,5S)-3-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-8-azabicyclo[3.2.1]octane-2-carboxamide (CID 67148624) is (1R,2R,3S,5S)-3-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-8-azabicyclo[3.2.1]octane-2-carboxamide.
What is the SMILES notation for (1R,2R,3S,5S)-3-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-8-azabicyclo[3.2.1]octane-2-carboxamide?
The canonical SMILES for (1R,2R,3S,5S)-3-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-8-azabicyclo[3.2.1]octane-2-carboxamide is COCCCc1cc(CN(C(=O)[C@@H]2[C@@H](c3ccc(OCc4cc(-c5c(F)ccc(F)c5Cl)no4)cc3)C[C@@H]3CC[C@H]2N3)C2CC2)c(Cl)cn1.
What is the InChIKey of (1R,2R,3S,5S)-3-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-8-azabicyclo[3.2.1]octane-2-carboxamide?
The InChIKey is VJTVWNKSAZAKSZ-PGJMPNCPSA-N. The full InChI is InChI=1S/C37H38Cl2F2N4O4/c1-47-14-2-3-23-15-22(29(38)18-42-23)19-45(25-7-8-25)37(46)34-28(16-24-6-13-32(34)43-24)21-4-9-26(10-5-21)48-20-27-17-33(44-49-27)35-30(40)11-12-31(41)36(35)39/h4-5,9-12,15,17-18,24-25,28,32,34,43H,2-3,6-8,13-14,16,19-20H2,1H3/t24-,28+,32+,34+/m0/s1.
What are the key properties of (1R,2R,3S,5S)-3-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-8-azabicyclo[3.2.1]octane-2-carboxamide?
(1R,2R,3S,5S)-3-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-8-azabicyclo[3.2.1]octane-2-carboxamide has a molecular weight of 711.64 g/mol, XLogP of 7.89, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,5S)-3-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-8-azabicyclo[3.2.1]octane-2-carboxamide is sourced from PubChem (CID 67148624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).