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

C29H35ClFN5O2 — CID 86650626

IUPACtert-butyl N-[(1R,2R,4R)-4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]-2-methylcyclohexyl]carbamate
SMILESC[C@@H]1C[C@H](Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C29H35ClFN5O2/c1-18-13-21(11-12-24(18)36-28(37)38-29(2,3)4)34-27-15-22(23(30)17-33-27)25-9-6-10-26(35-25)32-16-19-7-5-8-20(31)14-19/h5-10,14-15,17-18,21,24H,11-13,16H2,1-4H3,(H,32,35)(H,33,34)(H,36,37)/t18-,21-,24-/m1/s1
InChIKeyUXUCEGDSINQNHL-MEKIYTOJSA-N
MW540.08 g/mol
LogP7.04
Rot. Bonds7

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

tert-butyl N-[(1R,2R,4R)-4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]-2-methylcyclohexyl]carbamate (PubChem CID 86650626) has the molecular formula C29H35ClFN5O2 and a molecular weight of 540.08 g/mol. Its IUPAC name is tert-butyl N-[(1R,2R,4R)-4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]-2-methylcyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2R,4R)-4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]-2-methylcyclohexyl]carbamate
PubChem CID86650626
Molecular FormulaC29H35ClFN5O2
Molecular Weight540.08 g/mol
Exact Mass539.25
IUPAC Nametert-butyl N-[(1R,2R,4R)-4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]-2-methylcyclohexyl]carbamate
SMILESC[C@@H]1C[C@H](Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C29H35ClFN5O2/c1-18-13-21(11-12-24(18)36-28(37)38-29(2,3)4)34-27-15-22(23(30)17-33-27)25-9-6-10-26(35-25)32-16-19-7-5-8-20(31)14-19/h5-10,14-15,17-18,21,24H,11-13,16H2,1-4H3,(H,32,35)(H,33,34)(H,36,37)/t18-,21-,24-/m1/s1
InChIKeyUXUCEGDSINQNHL-MEKIYTOJSA-N
XLogP7.04
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.08
LogP ≤ 57.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2R,4R)-4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]-2-methylcyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2R,4R)-4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]-2-methylcyclohexyl]carbamate (CID 86650626) is tert-butyl N-[(1R,2R,4R)-4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]-2-methylcyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2R,4R)-4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]-2-methylcyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2R,4R)-4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]-2-methylcyclohexyl]carbamate is C[C@@H]1C[C@H](Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC[C@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(1R,2R,4R)-4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]-2-methylcyclohexyl]carbamate?
The InChIKey is UXUCEGDSINQNHL-MEKIYTOJSA-N. The full InChI is InChI=1S/C29H35ClFN5O2/c1-18-13-21(11-12-24(18)36-28(37)38-29(2,3)4)34-27-15-22(23(30)17-33-27)25-9-6-10-26(35-25)32-16-19-7-5-8-20(31)14-19/h5-10,14-15,17-18,21,24H,11-13,16H2,1-4H3,(H,32,35)(H,33,34)(H,36,37)/t18-,21-,24-/m1/s1.
What are the key properties of tert-butyl N-[(1R,2R,4R)-4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]-2-methylcyclohexyl]carbamate?
tert-butyl N-[(1R,2R,4R)-4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]-2-methylcyclohexyl]carbamate has a molecular weight of 540.08 g/mol, XLogP of 7.04, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2R,4R)-4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]-2-methylcyclohexyl]carbamate is sourced from PubChem (CID 86650626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).