(1R,5S)-7-[6-[(3R)-3-(2-chloro-3,6-difluorophenoxy)pyrrolidin-1-yl]-3-pyridinyl]-3,9-bis[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-7-ene-6-carboxylic acid

C33H39ClF2N4O7 — CID 67148210

IUPAC(1R,5S)-7-[6-[(3R)-3-(2-chloro-3,6-difluorophenoxy)pyrrolidin-1-yl]-3-pyridinyl]-3,9-bis[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-7-ene-6-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@H]2C=C(c3ccc(N4CC[C@@H](Oc5c(F)ccc(F)c5Cl)C4)nc3)C(C(=O)O)[C@@H](C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C33H39ClF2N4O7/c1-32(2,3)46-30(43)39-15-19-13-21(26(29(41)42)24(17-39)40(19)31(44)47-33(4,5)6)18-7-10-25(37-14-18)38-12-11-20(16-38)45-28-23(36)9-8-22(35)27(28)34/h7-10,13-14,19-20,24,26H,11-12,15-17H2,1-6H3,(H,41,42)/t19-,20-,24-,26?/m1/s1
InChIKeyBQCYDSMCRZMJGB-PSWWOCKOSA-N
MW677.15 g/mol
LogP5.99
Rot. Bonds5

About (1R,5S)-7-[6-[(3R)-3-(2-chloro-3,6-difluorophenoxy)pyrrolidin-1-yl]-3-pyridinyl]-3,9-bis[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-7-ene-6-carboxylic acid

(1R,5S)-7-[6-[(3R)-3-(2-chloro-3,6-difluorophenoxy)pyrrolidin-1-yl]-3-pyridinyl]-3,9-bis[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-7-ene-6-carboxylic acid (PubChem CID 67148210) has the molecular formula C33H39ClF2N4O7 and a molecular weight of 677.15 g/mol. Its IUPAC name is (1R,5S)-7-[6-[(3R)-3-(2-chloro-3,6-difluorophenoxy)pyrrolidin-1-yl]-3-pyridinyl]-3,9-bis[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-7-ene-6-carboxylic acid.

Molecular Properties

Compound Name(1R,5S)-7-[6-[(3R)-3-(2-chloro-3,6-difluorophenoxy)pyrrolidin-1-yl]-3-pyridinyl]-3,9-bis[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-7-ene-6-carboxylic acid
PubChem CID67148210
Molecular FormulaC33H39ClF2N4O7
Molecular Weight677.15 g/mol
Exact Mass676.25
IUPAC Name(1R,5S)-7-[6-[(3R)-3-(2-chloro-3,6-difluorophenoxy)pyrrolidin-1-yl]-3-pyridinyl]-3,9-bis[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-7-ene-6-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@H]2C=C(c3ccc(N4CC[C@@H](Oc5c(F)ccc(F)c5Cl)C4)nc3)C(C(=O)O)[C@@H](C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C33H39ClF2N4O7/c1-32(2,3)46-30(43)39-15-19-13-21(26(29(41)42)24(17-39)40(19)31(44)47-33(4,5)6)18-7-10-25(37-14-18)38-12-11-20(16-38)45-28-23(36)9-8-22(35)27(28)34/h7-10,13-14,19-20,24,26H,11-12,15-17H2,1-6H3,(H,41,42)/t19-,20-,24-,26?/m1/s1
InChIKeyBQCYDSMCRZMJGB-PSWWOCKOSA-N
XLogP5.99
TPSA121.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.15
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1R,5S)-7-[6-[(3R)-3-(2-chloro-3,6-difluorophenoxy)pyrrolidin-1-yl]-3-pyridinyl]-3,9-bis[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-7-ene-6-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-7-[6-[(3R)-3-(2-chloro-3,6-difluorophenoxy)pyrrolidin-1-yl]-3-pyridinyl]-3,9-bis[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-7-ene-6-carboxylic acid?
The IUPAC name of (1R,5S)-7-[6-[(3R)-3-(2-chloro-3,6-difluorophenoxy)pyrrolidin-1-yl]-3-pyridinyl]-3,9-bis[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-7-ene-6-carboxylic acid (CID 67148210) is (1R,5S)-7-[6-[(3R)-3-(2-chloro-3,6-difluorophenoxy)pyrrolidin-1-yl]-3-pyridinyl]-3,9-bis[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-7-ene-6-carboxylic acid.
What is the SMILES notation for (1R,5S)-7-[6-[(3R)-3-(2-chloro-3,6-difluorophenoxy)pyrrolidin-1-yl]-3-pyridinyl]-3,9-bis[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-7-ene-6-carboxylic acid?
The canonical SMILES for (1R,5S)-7-[6-[(3R)-3-(2-chloro-3,6-difluorophenoxy)pyrrolidin-1-yl]-3-pyridinyl]-3,9-bis[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-7-ene-6-carboxylic acid is CC(C)(C)OC(=O)N1C[C@H]2C=C(c3ccc(N4CC[C@@H](Oc5c(F)ccc(F)c5Cl)C4)nc3)C(C(=O)O)[C@@H](C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of (1R,5S)-7-[6-[(3R)-3-(2-chloro-3,6-difluorophenoxy)pyrrolidin-1-yl]-3-pyridinyl]-3,9-bis[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-7-ene-6-carboxylic acid?
The InChIKey is BQCYDSMCRZMJGB-PSWWOCKOSA-N. The full InChI is InChI=1S/C33H39ClF2N4O7/c1-32(2,3)46-30(43)39-15-19-13-21(26(29(41)42)24(17-39)40(19)31(44)47-33(4,5)6)18-7-10-25(37-14-18)38-12-11-20(16-38)45-28-23(36)9-8-22(35)27(28)34/h7-10,13-14,19-20,24,26H,11-12,15-17H2,1-6H3,(H,41,42)/t19-,20-,24-,26?/m1/s1.
What are the key properties of (1R,5S)-7-[6-[(3R)-3-(2-chloro-3,6-difluorophenoxy)pyrrolidin-1-yl]-3-pyridinyl]-3,9-bis[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-7-ene-6-carboxylic acid?
(1R,5S)-7-[6-[(3R)-3-(2-chloro-3,6-difluorophenoxy)pyrrolidin-1-yl]-3-pyridinyl]-3,9-bis[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-7-ene-6-carboxylic acid has a molecular weight of 677.15 g/mol, XLogP of 5.99, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-7-[6-[(3R)-3-(2-chloro-3,6-difluorophenoxy)pyrrolidin-1-yl]-3-pyridinyl]-3,9-bis[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-7-ene-6-carboxylic acid is sourced from PubChem (CID 67148210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).