methyl N-[4-[2-[4-[[3-tert-butyl-1-(4-methylcyclohexa-1,3-dien-1-yl)pyrazol-5-yl]carbamoylamino]-3-fluorophenyl]ethyl]-2-pyridinyl]carbamate

C30H35FN6O3 — CID 170061423

About methyl N-[4-[2-[4-[[3-tert-butyl-1-(4-methylcyclohexa-1,3-dien-1-yl)pyrazol-5-yl]carbamoylamino]-3-fluorophenyl]ethyl]-2-pyridinyl]carbamate

methyl N-[4-[2-[4-[[3-tert-butyl-1-(4-methylcyclohexa-1,3-dien-1-yl)pyrazol-5-yl]carbamoylamino]-3-fluorophenyl]ethyl]-2-pyridinyl]carbamate (PubChem CID 170061423) has the molecular formula C30H35FN6O3 and a molecular weight of 546.65 g/mol. Its IUPAC name is methyl N-[4-[2-[4-[[3-tert-butyl-1-(4-methylcyclohexa-1,3-dien-1-yl)pyrazol-5-yl]carbamoylamino]-3-fluorophenyl]ethyl]-2-pyridinyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[4-[2-[4-[[3-tert-butyl-1-(4-methylcyclohexa-1,3-dien-1-yl)pyrazol-5-yl]carbamoylamino]-3-fluorophenyl]ethyl]-2-pyridinyl]carbamate
• PubChem CID: 170061423
• Molecular Formula: C30H35FN6O3
• Molecular Weight: 546.65 g/mol
• Exact Mass: 546.28
• IUPAC Name: methyl N-[4-[2-[4-[[3-tert-butyl-1-(4-methylcyclohexa-1,3-dien-1-yl)pyrazol-5-yl]carbamoylamino]-3-fluorophenyl]ethyl]-2-pyridinyl]carbamate
• SMILES: COC(=O)Nc1cc(CCc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3C3=CC=C(C)CC3)c(F)c2)ccn1
• InChI: InChI=1S/C30H35FN6O3/c1-19-6-11-22(12-7-19)37-27(18-25(36-37)30(2,3)4)35-28(38)33-24-13-10-20(16-23(24)31)8-9-21-14-15-32-26(17-21)34-29(39)40-5/h6,10-11,13-18H,7-9,12H2,1-5H3,(H,32,34,39)(H2,33,35,38)
• InChIKey: FUAPWUXYAOTSKN-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 110.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.65
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[2-[4-[[3-tert-butyl-1-(4-methylcyclohexa-1,3-dien-1-yl)pyrazol-5-yl]carbamoylamino]-3-fluorophenyl]ethyl]-2-pyridinyl]carbamate?

The IUPAC name of methyl N-[4-[2-[4-[[3-tert-butyl-1-(4-methylcyclohexa-1,3-dien-1-yl)pyrazol-5-yl]carbamoylamino]-3-fluorophenyl]ethyl]-2-pyridinyl]carbamate (CID 170061423) is methyl N-[4-[2-[4-[[3-tert-butyl-1-(4-methylcyclohexa-1,3-dien-1-yl)pyrazol-5-yl]carbamoylamino]-3-fluorophenyl]ethyl]-2-pyridinyl]carbamate.

What is the SMILES notation for methyl N-[4-[2-[4-[[3-tert-butyl-1-(4-methylcyclohexa-1,3-dien-1-yl)pyrazol-5-yl]carbamoylamino]-3-fluorophenyl]ethyl]-2-pyridinyl]carbamate?

The canonical SMILES for methyl N-[4-[2-[4-[[3-tert-butyl-1-(4-methylcyclohexa-1,3-dien-1-yl)pyrazol-5-yl]carbamoylamino]-3-fluorophenyl]ethyl]-2-pyridinyl]carbamate is COC(=O)Nc1cc(CCc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3C3=CC=C(C)CC3)c(F)c2)ccn1.

What is the InChIKey of methyl N-[4-[2-[4-[[3-tert-butyl-1-(4-methylcyclohexa-1,3-dien-1-yl)pyrazol-5-yl]carbamoylamino]-3-fluorophenyl]ethyl]-2-pyridinyl]carbamate?

The InChIKey is FUAPWUXYAOTSKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN6O3/c1-19-6-11-22(12-7-19)37-27(18-25(36-37)30(2,3)4)35-28(38)33-24-13-10-20(16-23(24)31)8-9-21-14-15-32-26(17-21)34-29(39)40-5/h6,10-11,13-18H,7-9,12H2,1-5H3,(H,32,34,39)(H2,33,35,38).

What are the key properties of methyl N-[4-[2-[4-[[3-tert-butyl-1-(4-methylcyclohexa-1,3-dien-1-yl)pyrazol-5-yl]carbamoylamino]-3-fluorophenyl]ethyl]-2-pyridinyl]carbamate?

methyl N-[4-[2-[4-[[3-tert-butyl-1-(4-methylcyclohexa-1,3-dien-1-yl)pyrazol-5-yl]carbamoylamino]-3-fluorophenyl]ethyl]-2-pyridinyl]carbamate has a molecular weight of 546.65 g/mol, XLogP of 6.90, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[4-[2-[4-[[3-tert-butyl-1-(4-methylcyclohexa-1,3-dien-1-yl)pyrazol-5-yl]carbamoylamino]-3-fluorophenyl]ethyl]-2-pyridinyl]carbamate is sourced from PubChem (CID 170061423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).