tert-butyl 4-[2-[(2-chloro-6-fluorophenyl)methyl]-1-phenylpyrrolo[3,2-c]pyridine-3-carbonyl]piperazine-1-carboxylate

C30H30ClFN4O3 — CID 66922187

IUPACtert-butyl 4-[2-[(2-chloro-6-fluorophenyl)methyl]-1-phenylpyrrolo[3,2-c]pyridine-3-carbonyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2c(Cc3c(F)cccc3Cl)n(-c3ccccc3)c3ccncc23)CC1
InChIInChI=1S/C30H30ClFN4O3/c1-30(2,3)39-29(38)35-16-14-34(15-17-35)28(37)27-22-19-33-13-12-25(22)36(20-8-5-4-6-9-20)26(27)18-21-23(31)10-7-11-24(21)32/h4-13,19H,14-18H2,1-3H3
InChIKeyMHQHQRUDEHGTQT-UHFFFAOYSA-N
MW549.05 g/mol
LogP6.10
Rot. Bonds4

About tert-butyl 4-[2-[(2-chloro-6-fluorophenyl)methyl]-1-phenylpyrrolo[3,2-c]pyridine-3-carbonyl]piperazine-1-carboxylate

tert-butyl 4-[2-[(2-chloro-6-fluorophenyl)methyl]-1-phenylpyrrolo[3,2-c]pyridine-3-carbonyl]piperazine-1-carboxylate (PubChem CID 66922187) has the molecular formula C30H30ClFN4O3 and a molecular weight of 549.05 g/mol. Its IUPAC name is tert-butyl 4-[2-[(2-chloro-6-fluorophenyl)methyl]-1-phenylpyrrolo[3,2-c]pyridine-3-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[(2-chloro-6-fluorophenyl)methyl]-1-phenylpyrrolo[3,2-c]pyridine-3-carbonyl]piperazine-1-carboxylate
PubChem CID66922187
Molecular FormulaC30H30ClFN4O3
Molecular Weight549.05 g/mol
Exact Mass548.20
IUPAC Nametert-butyl 4-[2-[(2-chloro-6-fluorophenyl)methyl]-1-phenylpyrrolo[3,2-c]pyridine-3-carbonyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2c(Cc3c(F)cccc3Cl)n(-c3ccccc3)c3ccncc23)CC1
InChIInChI=1S/C30H30ClFN4O3/c1-30(2,3)39-29(38)35-16-14-34(15-17-35)28(37)27-22-19-33-13-12-25(22)36(20-8-5-4-6-9-20)26(27)18-21-23(31)10-7-11-24(21)32/h4-13,19H,14-18H2,1-3H3
InChIKeyMHQHQRUDEHGTQT-UHFFFAOYSA-N
XLogP6.10
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.05
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[2-[(2-chloro-6-fluorophenyl)methyl]-1-phenylpyrrolo[3,2-c]pyridine-3-carbonyl]piperazine-1-carboxylate with MolForge

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Related Compounds

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CID 104933388
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tert-butyl 4-[(2-chloro-6-fluorophenyl)methoxy]-4-ethylpiperidine-1-carboxylate
CID 113351223
tert-butyl 3-amino-6-[(2-chloro-6-fluorophenyl)methyl]indazole-1-carboxylate
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CID 31367642
tert-butyl 4-pyridin-3-ylpiperazine-1-carboxylate
CID 11673373
tert-butyl 4-[(2-chloro-3-fluorophenyl)methyl]piperidine-1-carboxylate
CID 167313825
2-[(3-fluoro-2-methylphenyl)methyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]-1-phenylindolizine-7-carboxylic acid
CID 67772744
[2-[(3-fluoro-2-methylphenyl)methyl]-6-methoxy-1-phenylindol-3-yl]-piperazin-1-ylmethanone
CID 52943410
prop-2-enyl 4-(2-chloro-6-fluorobenzoyl)piperazine-1-carboxylate
CID 108570283
tert-butyl 4-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate
CID 16876436
tert-butyl 3-[(2-chloro-6-fluorophenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 71630780

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[(2-chloro-6-fluorophenyl)methyl]-1-phenylpyrrolo[3,2-c]pyridine-3-carbonyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[(2-chloro-6-fluorophenyl)methyl]-1-phenylpyrrolo[3,2-c]pyridine-3-carbonyl]piperazine-1-carboxylate (CID 66922187) is tert-butyl 4-[2-[(2-chloro-6-fluorophenyl)methyl]-1-phenylpyrrolo[3,2-c]pyridine-3-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[(2-chloro-6-fluorophenyl)methyl]-1-phenylpyrrolo[3,2-c]pyridine-3-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[(2-chloro-6-fluorophenyl)methyl]-1-phenylpyrrolo[3,2-c]pyridine-3-carbonyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)c2c(Cc3c(F)cccc3Cl)n(-c3ccccc3)c3ccncc23)CC1.
What is the InChIKey of tert-butyl 4-[2-[(2-chloro-6-fluorophenyl)methyl]-1-phenylpyrrolo[3,2-c]pyridine-3-carbonyl]piperazine-1-carboxylate?
The InChIKey is MHQHQRUDEHGTQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClFN4O3/c1-30(2,3)39-29(38)35-16-14-34(15-17-35)28(37)27-22-19-33-13-12-25(22)36(20-8-5-4-6-9-20)26(27)18-21-23(31)10-7-11-24(21)32/h4-13,19H,14-18H2,1-3H3.
What are the key properties of tert-butyl 4-[2-[(2-chloro-6-fluorophenyl)methyl]-1-phenylpyrrolo[3,2-c]pyridine-3-carbonyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[(2-chloro-6-fluorophenyl)methyl]-1-phenylpyrrolo[3,2-c]pyridine-3-carbonyl]piperazine-1-carboxylate has a molecular weight of 549.05 g/mol, XLogP of 6.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[(2-chloro-6-fluorophenyl)methyl]-1-phenylpyrrolo[3,2-c]pyridine-3-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 66922187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).