tert-butyl N-[4-[2-[(carbamoylamino)methyl]-3-pyridinyl]-3-[(2-fluorophenyl)methyl]-2-methylphenyl]carbamate

C26H29FN4O3 — CID 177164535

IUPACtert-butyl N-[4-[2-[(carbamoylamino)methyl]-3-pyridinyl]-3-[(2-fluorophenyl)methyl]-2-methylphenyl]carbamate
SMILESCc1c(NC(=O)OC(C)(C)C)ccc(-c2cccnc2CNC(N)=O)c1Cc1ccccc1F
InChIInChI=1S/C26H29FN4O3/c1-16-20(14-17-8-5-6-10-21(17)27)18(11-12-22(16)31-25(33)34-26(2,3)4)19-9-7-13-29-23(19)15-30-24(28)32/h5-13H,14-15H2,1-4H3,(H,31,33)(H3,28,30,32)
InChIKeyCSLREFCYZSHAPC-UHFFFAOYSA-N
MW464.54 g/mol
LogP5.30
Rot. Bonds6

About tert-butyl N-[4-[2-[(carbamoylamino)methyl]-3-pyridinyl]-3-[(2-fluorophenyl)methyl]-2-methylphenyl]carbamate

tert-butyl N-[4-[2-[(carbamoylamino)methyl]-3-pyridinyl]-3-[(2-fluorophenyl)methyl]-2-methylphenyl]carbamate (PubChem CID 177164535) has the molecular formula C26H29FN4O3 and a molecular weight of 464.54 g/mol. Its IUPAC name is tert-butyl N-[4-[2-[(carbamoylamino)methyl]-3-pyridinyl]-3-[(2-fluorophenyl)methyl]-2-methylphenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[2-[(carbamoylamino)methyl]-3-pyridinyl]-3-[(2-fluorophenyl)methyl]-2-methylphenyl]carbamate
PubChem CID177164535
Molecular FormulaC26H29FN4O3
Molecular Weight464.54 g/mol
Exact Mass464.22
IUPAC Nametert-butyl N-[4-[2-[(carbamoylamino)methyl]-3-pyridinyl]-3-[(2-fluorophenyl)methyl]-2-methylphenyl]carbamate
SMILESCc1c(NC(=O)OC(C)(C)C)ccc(-c2cccnc2CNC(N)=O)c1Cc1ccccc1F
InChIInChI=1S/C26H29FN4O3/c1-16-20(14-17-8-5-6-10-21(17)27)18(11-12-22(16)31-25(33)34-26(2,3)4)19-9-7-13-29-23(19)15-30-24(28)32/h5-13H,14-15H2,1-4H3,(H,31,33)(H3,28,30,32)
InChIKeyCSLREFCYZSHAPC-UHFFFAOYSA-N
XLogP5.30
TPSA106.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.54
LogP ≤ 55.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2-[(carbamoylamino)methyl]-3-pyridinyl]-3-[(2-fluorophenyl)methyl]-2-methylphenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[2-[(carbamoylamino)methyl]-3-pyridinyl]-3-[(2-fluorophenyl)methyl]-2-methylphenyl]carbamate (CID 177164535) is tert-butyl N-[4-[2-[(carbamoylamino)methyl]-3-pyridinyl]-3-[(2-fluorophenyl)methyl]-2-methylphenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[2-[(carbamoylamino)methyl]-3-pyridinyl]-3-[(2-fluorophenyl)methyl]-2-methylphenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[2-[(carbamoylamino)methyl]-3-pyridinyl]-3-[(2-fluorophenyl)methyl]-2-methylphenyl]carbamate is Cc1c(NC(=O)OC(C)(C)C)ccc(-c2cccnc2CNC(N)=O)c1Cc1ccccc1F.
What is the InChIKey of tert-butyl N-[4-[2-[(carbamoylamino)methyl]-3-pyridinyl]-3-[(2-fluorophenyl)methyl]-2-methylphenyl]carbamate?
The InChIKey is CSLREFCYZSHAPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O3/c1-16-20(14-17-8-5-6-10-21(17)27)18(11-12-22(16)31-25(33)34-26(2,3)4)19-9-7-13-29-23(19)15-30-24(28)32/h5-13H,14-15H2,1-4H3,(H,31,33)(H3,28,30,32).
What are the key properties of tert-butyl N-[4-[2-[(carbamoylamino)methyl]-3-pyridinyl]-3-[(2-fluorophenyl)methyl]-2-methylphenyl]carbamate?
tert-butyl N-[4-[2-[(carbamoylamino)methyl]-3-pyridinyl]-3-[(2-fluorophenyl)methyl]-2-methylphenyl]carbamate has a molecular weight of 464.54 g/mol, XLogP of 5.30, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[2-[(carbamoylamino)methyl]-3-pyridinyl]-3-[(2-fluorophenyl)methyl]-2-methylphenyl]carbamate is sourced from PubChem (CID 177164535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).