tert-butyl-[(1R,2R,4R)-4-[[4-[5-chloro-6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]-2-methylcyclohexyl]carbamic acid

C29H35ClFN5O2 — CID 66955094

IUPACtert-butyl-[(1R,2R,4R)-4-[[4-[5-chloro-6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]-2-methylcyclohexyl]carbamic acid
SMILESC[C@@H]1C[C@H](Nc2cc(-c3ccc(Cl)c(NCc4cccc(F)c4)n3)ccn2)CC[C@H]1N(C(=O)O)C(C)(C)C
InChIInChI=1S/C29H35ClFN5O2/c1-18-14-22(8-11-25(18)36(28(37)38)29(2,3)4)34-26-16-20(12-13-32-26)24-10-9-23(30)27(35-24)33-17-19-6-5-7-21(31)15-19/h5-7,9-10,12-13,15-16,18,22,25H,8,11,14,17H2,1-4H3,(H,32,34)(H,33,35)(H,37,38)/t18-,22-,25-/m1/s1
InChIKeySXJBLWFSPGWLKK-YBGOQADZSA-N
MW540.08 g/mol
LogP7.30
Rot. Bonds7

About tert-butyl-[(1R,2R,4R)-4-[[4-[5-chloro-6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]-2-methylcyclohexyl]carbamic acid

tert-butyl-[(1R,2R,4R)-4-[[4-[5-chloro-6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]-2-methylcyclohexyl]carbamic acid (PubChem CID 66955094) has the molecular formula C29H35ClFN5O2 and a molecular weight of 540.08 g/mol. Its IUPAC name is tert-butyl-[(1R,2R,4R)-4-[[4-[5-chloro-6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]-2-methylcyclohexyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(1R,2R,4R)-4-[[4-[5-chloro-6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]-2-methylcyclohexyl]carbamic acid
PubChem CID66955094
Molecular FormulaC29H35ClFN5O2
Molecular Weight540.08 g/mol
Exact Mass539.25
IUPAC Nametert-butyl-[(1R,2R,4R)-4-[[4-[5-chloro-6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]-2-methylcyclohexyl]carbamic acid
SMILESC[C@@H]1C[C@H](Nc2cc(-c3ccc(Cl)c(NCc4cccc(F)c4)n3)ccn2)CC[C@H]1N(C(=O)O)C(C)(C)C
InChIInChI=1S/C29H35ClFN5O2/c1-18-14-22(8-11-25(18)36(28(37)38)29(2,3)4)34-26-16-20(12-13-32-26)24-10-9-23(30)27(35-24)33-17-19-6-5-7-21(31)15-19/h5-7,9-10,12-13,15-16,18,22,25H,8,11,14,17H2,1-4H3,(H,32,34)(H,33,35)(H,37,38)/t18-,22-,25-/m1/s1
InChIKeySXJBLWFSPGWLKK-YBGOQADZSA-N
XLogP7.30
TPSA90.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.08
LogP ≤ 57.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze tert-butyl-[(1R,2R,4R)-4-[[4-[5-chloro-6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]-2-methylcyclohexyl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(1R,2R,4R)-4-[[4-[5-chloro-6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]-2-methylcyclohexyl]carbamic acid?
The IUPAC name of tert-butyl-[(1R,2R,4R)-4-[[4-[5-chloro-6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]-2-methylcyclohexyl]carbamic acid (CID 66955094) is tert-butyl-[(1R,2R,4R)-4-[[4-[5-chloro-6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]-2-methylcyclohexyl]carbamic acid.
What is the SMILES notation for tert-butyl-[(1R,2R,4R)-4-[[4-[5-chloro-6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]-2-methylcyclohexyl]carbamic acid?
The canonical SMILES for tert-butyl-[(1R,2R,4R)-4-[[4-[5-chloro-6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]-2-methylcyclohexyl]carbamic acid is C[C@@H]1C[C@H](Nc2cc(-c3ccc(Cl)c(NCc4cccc(F)c4)n3)ccn2)CC[C@H]1N(C(=O)O)C(C)(C)C.
What is the InChIKey of tert-butyl-[(1R,2R,4R)-4-[[4-[5-chloro-6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]-2-methylcyclohexyl]carbamic acid?
The InChIKey is SXJBLWFSPGWLKK-YBGOQADZSA-N. The full InChI is InChI=1S/C29H35ClFN5O2/c1-18-14-22(8-11-25(18)36(28(37)38)29(2,3)4)34-26-16-20(12-13-32-26)24-10-9-23(30)27(35-24)33-17-19-6-5-7-21(31)15-19/h5-7,9-10,12-13,15-16,18,22,25H,8,11,14,17H2,1-4H3,(H,32,34)(H,33,35)(H,37,38)/t18-,22-,25-/m1/s1.
What are the key properties of tert-butyl-[(1R,2R,4R)-4-[[4-[5-chloro-6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]-2-methylcyclohexyl]carbamic acid?
tert-butyl-[(1R,2R,4R)-4-[[4-[5-chloro-6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]-2-methylcyclohexyl]carbamic acid has a molecular weight of 540.08 g/mol, XLogP of 7.30, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(1R,2R,4R)-4-[[4-[5-chloro-6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]-2-methylcyclohexyl]carbamic acid is sourced from PubChem (CID 66955094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).