3-(3-chloro-4-fluorophenyl)-1-[2-[di(propan-2-yl)amino]ethyl]-1-[(6S)-6-[3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]-3-bicyclo[4.1.0]heptanyl]urea

C33H46ClFN4O2 — CID 52941272

IUPAC3-(3-chloro-4-fluorophenyl)-1-[2-[di(propan-2-yl)amino]ethyl]-1-[(6S)-6-[3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]-3-bicyclo[4.1.0]heptanyl]urea
SMILESCC(C)N(CCN(C(=O)Nc1ccc(F)c(Cl)c1)C1CC[C@]2(c3cccc(CN4CC[C@H](O)C4)c3)CC2C1)C(C)C
InChIInChI=1S/C33H46ClFN4O2/c1-22(2)38(23(3)4)14-15-39(32(41)36-27-8-9-31(35)30(34)18-27)28-10-12-33(19-26(33)17-28)25-7-5-6-24(16-25)20-37-13-11-29(40)21-37/h5-9,16,18,22-23,26,28-29,40H,10-15,17,19-21H2,1-4H3,(H,36,41)/t26?,28?,29-,33+/m0/s1
InChIKeyBDQHGDPMNLDROP-BRRSVRSMSA-N
MW585.21 g/mol
LogP6.51
Rot. Bonds10

About 3-(3-chloro-4-fluorophenyl)-1-[2-[di(propan-2-yl)amino]ethyl]-1-[(6S)-6-[3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]-3-bicyclo[4.1.0]heptanyl]urea

3-(3-chloro-4-fluorophenyl)-1-[2-[di(propan-2-yl)amino]ethyl]-1-[(6S)-6-[3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]-3-bicyclo[4.1.0]heptanyl]urea (PubChem CID 52941272) has the molecular formula C33H46ClFN4O2 and a molecular weight of 585.21 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-1-[2-[di(propan-2-yl)amino]ethyl]-1-[(6S)-6-[3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]-3-bicyclo[4.1.0]heptanyl]urea.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)-1-[2-[di(propan-2-yl)amino]ethyl]-1-[(6S)-6-[3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]-3-bicyclo[4.1.0]heptanyl]urea
PubChem CID52941272
Molecular FormulaC33H46ClFN4O2
Molecular Weight585.21 g/mol
Exact Mass584.33
IUPAC Name3-(3-chloro-4-fluorophenyl)-1-[2-[di(propan-2-yl)amino]ethyl]-1-[(6S)-6-[3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]-3-bicyclo[4.1.0]heptanyl]urea
SMILESCC(C)N(CCN(C(=O)Nc1ccc(F)c(Cl)c1)C1CC[C@]2(c3cccc(CN4CC[C@H](O)C4)c3)CC2C1)C(C)C
InChIInChI=1S/C33H46ClFN4O2/c1-22(2)38(23(3)4)14-15-39(32(41)36-27-8-9-31(35)30(34)18-27)28-10-12-33(19-26(33)17-28)25-7-5-6-24(16-25)20-37-13-11-29(40)21-37/h5-9,16,18,22-23,26,28-29,40H,10-15,17,19-21H2,1-4H3,(H,36,41)/t26?,28?,29-,33+/m0/s1
InChIKeyBDQHGDPMNLDROP-BRRSVRSMSA-N
XLogP6.51
TPSA59.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.21
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-(3-chloro-4-fluorophenyl)-1-[2-[di(propan-2-yl)amino]ethyl]-1-[(6S)-6-[3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]-3-bicyclo[4.1.0]heptanyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-[2-[di(propan-2-yl)amino]ethyl]-1-[(6S)-6-[3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]-3-bicyclo[4.1.0]heptanyl]urea?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-[2-[di(propan-2-yl)amino]ethyl]-1-[(6S)-6-[3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]-3-bicyclo[4.1.0]heptanyl]urea (CID 52941272) is 3-(3-chloro-4-fluorophenyl)-1-[2-[di(propan-2-yl)amino]ethyl]-1-[(6S)-6-[3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]-3-bicyclo[4.1.0]heptanyl]urea.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-1-[2-[di(propan-2-yl)amino]ethyl]-1-[(6S)-6-[3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]-3-bicyclo[4.1.0]heptanyl]urea?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-1-[2-[di(propan-2-yl)amino]ethyl]-1-[(6S)-6-[3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]-3-bicyclo[4.1.0]heptanyl]urea is CC(C)N(CCN(C(=O)Nc1ccc(F)c(Cl)c1)C1CC[C@]2(c3cccc(CN4CC[C@H](O)C4)c3)CC2C1)C(C)C.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-1-[2-[di(propan-2-yl)amino]ethyl]-1-[(6S)-6-[3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]-3-bicyclo[4.1.0]heptanyl]urea?
The InChIKey is BDQHGDPMNLDROP-BRRSVRSMSA-N. The full InChI is InChI=1S/C33H46ClFN4O2/c1-22(2)38(23(3)4)14-15-39(32(41)36-27-8-9-31(35)30(34)18-27)28-10-12-33(19-26(33)17-28)25-7-5-6-24(16-25)20-37-13-11-29(40)21-37/h5-9,16,18,22-23,26,28-29,40H,10-15,17,19-21H2,1-4H3,(H,36,41)/t26?,28?,29-,33+/m0/s1.
What are the key properties of 3-(3-chloro-4-fluorophenyl)-1-[2-[di(propan-2-yl)amino]ethyl]-1-[(6S)-6-[3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]-3-bicyclo[4.1.0]heptanyl]urea?
3-(3-chloro-4-fluorophenyl)-1-[2-[di(propan-2-yl)amino]ethyl]-1-[(6S)-6-[3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]-3-bicyclo[4.1.0]heptanyl]urea has a molecular weight of 585.21 g/mol, XLogP of 6.51, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenyl)-1-[2-[di(propan-2-yl)amino]ethyl]-1-[(6S)-6-[3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]-3-bicyclo[4.1.0]heptanyl]urea is sourced from PubChem (CID 52941272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).