(1S,5R)-7-[6-[(3R)-3-(2-chloro-3,6-difluorophenoxy)pyrrolidin-1-yl]-3-pyridinyl]-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide

C36H39Cl2F2N5O3 — CID 67148194

IUPAC(1S,5R)-7-[6-[(3R)-3-(2-chloro-3,6-difluorophenoxy)pyrrolidin-1-yl]-3-pyridinyl]-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
SMILESCOCCc1ccc(Cl)c(CN(C(=O)C2=C(c3ccc(N4CC[C@@H](Oc5c(F)ccc(F)c5Cl)C4)nc3)C[C@H]3CNC[C@@H]2N3)C2CC2)c1
InChIInChI=1S/C36H39Cl2F2N5O3/c1-47-13-11-21-2-6-28(37)23(14-21)19-45(25-4-5-25)36(46)33-27(15-24-17-41-18-31(33)43-24)22-3-9-32(42-16-22)44-12-10-26(20-44)48-35-30(40)8-7-29(39)34(35)38/h2-3,6-9,14,16,24-26,31,41,43H,4-5,10-13,15,17-20H2,1H3/t24-,26+,31-/m0/s1
InChIKeyXBDVCAZIZDUDSA-DHUXRJIASA-N
MW698.64 g/mol
LogP5.79
Rot. Bonds11

About (1S,5R)-7-[6-[(3R)-3-(2-chloro-3,6-difluorophenoxy)pyrrolidin-1-yl]-3-pyridinyl]-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide

(1S,5R)-7-[6-[(3R)-3-(2-chloro-3,6-difluorophenoxy)pyrrolidin-1-yl]-3-pyridinyl]-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide (PubChem CID 67148194) has the molecular formula C36H39Cl2F2N5O3 and a molecular weight of 698.64 g/mol. Its IUPAC name is (1S,5R)-7-[6-[(3R)-3-(2-chloro-3,6-difluorophenoxy)pyrrolidin-1-yl]-3-pyridinyl]-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide.

Molecular Properties

Compound Name(1S,5R)-7-[6-[(3R)-3-(2-chloro-3,6-difluorophenoxy)pyrrolidin-1-yl]-3-pyridinyl]-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
PubChem CID67148194
Molecular FormulaC36H39Cl2F2N5O3
Molecular Weight698.64 g/mol
Exact Mass697.24
IUPAC Name(1S,5R)-7-[6-[(3R)-3-(2-chloro-3,6-difluorophenoxy)pyrrolidin-1-yl]-3-pyridinyl]-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
SMILESCOCCc1ccc(Cl)c(CN(C(=O)C2=C(c3ccc(N4CC[C@@H](Oc5c(F)ccc(F)c5Cl)C4)nc3)C[C@H]3CNC[C@@H]2N3)C2CC2)c1
InChIInChI=1S/C36H39Cl2F2N5O3/c1-47-13-11-21-2-6-28(37)23(14-21)19-45(25-4-5-25)36(46)33-27(15-24-17-41-18-31(33)43-24)22-3-9-32(42-16-22)44-12-10-26(20-44)48-35-30(40)8-7-29(39)34(35)38/h2-3,6-9,14,16,24-26,31,41,43H,4-5,10-13,15,17-20H2,1H3/t24-,26+,31-/m0/s1
InChIKeyXBDVCAZIZDUDSA-DHUXRJIASA-N
XLogP5.79
TPSA78.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.64
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,5R)-7-[6-[(3R)-3-(2-chloro-3,6-difluorophenoxy)pyrrolidin-1-yl]-3-pyridinyl]-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-7-[6-[(3R)-3-(2-chloro-3,6-difluorophenoxy)pyrrolidin-1-yl]-3-pyridinyl]-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
The IUPAC name of (1S,5R)-7-[6-[(3R)-3-(2-chloro-3,6-difluorophenoxy)pyrrolidin-1-yl]-3-pyridinyl]-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide (CID 67148194) is (1S,5R)-7-[6-[(3R)-3-(2-chloro-3,6-difluorophenoxy)pyrrolidin-1-yl]-3-pyridinyl]-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide.
What is the SMILES notation for (1S,5R)-7-[6-[(3R)-3-(2-chloro-3,6-difluorophenoxy)pyrrolidin-1-yl]-3-pyridinyl]-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
The canonical SMILES for (1S,5R)-7-[6-[(3R)-3-(2-chloro-3,6-difluorophenoxy)pyrrolidin-1-yl]-3-pyridinyl]-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide is COCCc1ccc(Cl)c(CN(C(=O)C2=C(c3ccc(N4CC[C@@H](Oc5c(F)ccc(F)c5Cl)C4)nc3)C[C@H]3CNC[C@@H]2N3)C2CC2)c1.
What is the InChIKey of (1S,5R)-7-[6-[(3R)-3-(2-chloro-3,6-difluorophenoxy)pyrrolidin-1-yl]-3-pyridinyl]-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
The InChIKey is XBDVCAZIZDUDSA-DHUXRJIASA-N. The full InChI is InChI=1S/C36H39Cl2F2N5O3/c1-47-13-11-21-2-6-28(37)23(14-21)19-45(25-4-5-25)36(46)33-27(15-24-17-41-18-31(33)43-24)22-3-9-32(42-16-22)44-12-10-26(20-44)48-35-30(40)8-7-29(39)34(35)38/h2-3,6-9,14,16,24-26,31,41,43H,4-5,10-13,15,17-20H2,1H3/t24-,26+,31-/m0/s1.
What are the key properties of (1S,5R)-7-[6-[(3R)-3-(2-chloro-3,6-difluorophenoxy)pyrrolidin-1-yl]-3-pyridinyl]-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
(1S,5R)-7-[6-[(3R)-3-(2-chloro-3,6-difluorophenoxy)pyrrolidin-1-yl]-3-pyridinyl]-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide has a molecular weight of 698.64 g/mol, XLogP of 5.79, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-7-[6-[(3R)-3-(2-chloro-3,6-difluorophenoxy)pyrrolidin-1-yl]-3-pyridinyl]-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide is sourced from PubChem (CID 67148194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).