tert-butyl 4-[4-[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]quinolin-7-yl]pyrazol-1-yl]piperidine-1-carboxylate

About tert-butyl 4-[4-[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]quinolin-7-yl]pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]quinolin-7-yl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 155382016) has the molecular formula C39H39FN6O5 and a molecular weight of 690.78 g/mol. Its IUPAC name is tert-butyl 4-[4-[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]quinolin-7-yl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Name	tert-butyl 4-[4-[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]quinolin-7-yl]pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID	155382016
Molecular Formula	C39H39FN6O5
Molecular Weight	690.78 g/mol
Exact Mass	690.30
IUPAC Name	tert-butyl 4-[4-[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]quinolin-7-yl]pyrazol-1-yl]piperidine-1-carboxylate
SMILES	CC(C)(C)OC(=O)N1CCC(n2cc(-c3ccc4c(Oc5ccc(NC(=O)C6(C(=O)Nc7ccc(F)cc7)CC6)cc5)ccnc4c3)cn2)CC1
InChI	InChI=1S/C39H39FN6O5/c1-38(2,3)51-37(49)45-20-15-30(16-21-45)46-24-26(23-42-46)25-4-13-32-33(22-25)41-19-14-34(32)50-31-11-9-29(10-12-31)44-36(48)39(17-18-39)35(47)43-28-7-5-27(40)6-8-28/h4-14,19,22-24,30H,15-18,20-21H2,1-3H3,(H,43,47)(H,44,48)
InChIKey	GFCNRFBZAICESA-UHFFFAOYSA-N
XLogP	7.96
TPSA	127.68 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	8
Heavy Atoms	51
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.78
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]quinolin-7-yl]pyrazol-1-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]quinolin-7-yl]pyrazol-1-yl]piperidine-1-carboxylate (CID 155382016) is tert-butyl 4-[4-[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]quinolin-7-yl]pyrazol-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]quinolin-7-yl]pyrazol-1-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]quinolin-7-yl]pyrazol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cc(-c3ccc4c(Oc5ccc(NC(=O)C6(C(=O)Nc7ccc(F)cc7)CC6)cc5)ccnc4c3)cn2)CC1.

What is the InChIKey of tert-butyl 4-[4-[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]quinolin-7-yl]pyrazol-1-yl]piperidine-1-carboxylate?

The InChIKey is GFCNRFBZAICESA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39FN6O5/c1-38(2,3)51-37(49)45-20-15-30(16-21-45)46-24-26(23-42-46)25-4-13-32-33(22-25)41-19-14-34(32)50-31-11-9-29(10-12-31)44-36(48)39(17-18-39)35(47)43-28-7-5-27(40)6-8-28/h4-14,19,22-24,30H,15-18,20-21H2,1-3H3,(H,43,47)(H,44,48).

What are the key properties of tert-butyl 4-[4-[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]quinolin-7-yl]pyrazol-1-yl]piperidine-1-carboxylate?

tert-butyl 4-[4-[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]quinolin-7-yl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 690.78 g/mol, XLogP of 7.96, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]quinolin-7-yl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 155382016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).