4-tert-butyl-3-chloro-2-(cyclopropylmethyl)pyridine;4-tert-butyl-3-chloropyridin-2-amine;4-tert-butyl-3-(trifluoromethyl)pyridine

C32H43Cl2F3N4 — CID 165077030

IUPAC4-tert-butyl-3-chloro-2-(cyclopropylmethyl)pyridine;4-tert-butyl-3-chloropyridin-2-amine;4-tert-butyl-3-(trifluoromethyl)pyridine
SMILESCC(C)(C)c1ccnc(CC2CC2)c1Cl.CC(C)(C)c1ccnc(N)c1Cl.CC(C)(C)c1ccncc1C(F)(F)F
InChIInChI=1S/C13H18ClN.C10H12F3N.C9H13ClN2/c1-13(2,3)10-6-7-15-11(12(10)14)8-9-4-5-9;1-9(2,3)7-4-5-14-6-8(7)10(11,12)13;1-9(2,3)6-4-5-12-8(11)7(6)10/h6-7,9H,4-5,8H2,1-3H3;4-6H,1-3H3;4-5H,1-3H3,(H2,11,12)
InChIKeyUMATZTDUJRSLKO-UHFFFAOYSA-N
MW611.62 g/mol
LogP10.00
Rot. Bonds2

About 4-tert-butyl-3-chloro-2-(cyclopropylmethyl)pyridine;4-tert-butyl-3-chloropyridin-2-amine;4-tert-butyl-3-(trifluoromethyl)pyridine

4-tert-butyl-3-chloro-2-(cyclopropylmethyl)pyridine;4-tert-butyl-3-chloropyridin-2-amine;4-tert-butyl-3-(trifluoromethyl)pyridine (PubChem CID 165077030) has the molecular formula C32H43Cl2F3N4 and a molecular weight of 611.62 g/mol. Its IUPAC name is 4-tert-butyl-3-chloro-2-(cyclopropylmethyl)pyridine;4-tert-butyl-3-chloropyridin-2-amine;4-tert-butyl-3-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name4-tert-butyl-3-chloro-2-(cyclopropylmethyl)pyridine;4-tert-butyl-3-chloropyridin-2-amine;4-tert-butyl-3-(trifluoromethyl)pyridine
PubChem CID165077030
Molecular FormulaC32H43Cl2F3N4
Molecular Weight611.62 g/mol
Exact Mass610.28
IUPAC Name4-tert-butyl-3-chloro-2-(cyclopropylmethyl)pyridine;4-tert-butyl-3-chloropyridin-2-amine;4-tert-butyl-3-(trifluoromethyl)pyridine
SMILESCC(C)(C)c1ccnc(CC2CC2)c1Cl.CC(C)(C)c1ccnc(N)c1Cl.CC(C)(C)c1ccncc1C(F)(F)F
InChIInChI=1S/C13H18ClN.C10H12F3N.C9H13ClN2/c1-13(2,3)10-6-7-15-11(12(10)14)8-9-4-5-9;1-9(2,3)7-4-5-14-6-8(7)10(11,12)13;1-9(2,3)6-4-5-12-8(11)7(6)10/h6-7,9H,4-5,8H2,1-3H3;4-6H,1-3H3;4-5H,1-3H3,(H2,11,12)
InChIKeyUMATZTDUJRSLKO-UHFFFAOYSA-N
XLogP10.00
TPSA64.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.62
LogP ≤ 510.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-N-[2-[(3R)-piperidin-3-yl]ethyl]pyridin-2-amine
CID 66936931
5'-chloro-N6-(3-fluorobenzyl)-N2'-methyl-2,4'-bipyridine-2',6-diamine
CID 66937018
5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-N-[(1-methylpiperidin-4-yl)methyl]pyridin-2-amine
CID 68405343
5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-N-(piperidin-4-ylmethyl)pyridin-2-amine
CID 68405344
5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-N-(2-pyridin-4-ylethyl)pyridin-2-amine
CID 68405487
5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-N-[2-[(3S)-piperidin-3-yl]ethyl]pyridin-2-amine
CID 68405621
5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-N-(2-pyridin-3-ylethyl)pyridin-2-amine
CID 68405622
N'-[5-chloro-4-[6-[(3,5-difluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]butane-1,4-diamine
CID 70793977
N-butyl-5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]pyridin-2-amine
CID 70793997
5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-N-(piperidin-3-ylmethyl)pyridin-2-amine
CID 77488936
6-[2-[2-(3,5-Dichlorophenyl)-3-pyridinyl]-1-pyridin-3-ylethyl]pyridin-2-amine
CID 137633993
5-(6-Cyclopropyl-2'-ethyl-[3,4']bipyridinyl-3'-ylethynyl)-pyridin-2-ylamine
CID 49800511

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-chloro-2-(cyclopropylmethyl)pyridine;4-tert-butyl-3-chloropyridin-2-amine;4-tert-butyl-3-(trifluoromethyl)pyridine?
The IUPAC name of 4-tert-butyl-3-chloro-2-(cyclopropylmethyl)pyridine;4-tert-butyl-3-chloropyridin-2-amine;4-tert-butyl-3-(trifluoromethyl)pyridine (CID 165077030) is 4-tert-butyl-3-chloro-2-(cyclopropylmethyl)pyridine;4-tert-butyl-3-chloropyridin-2-amine;4-tert-butyl-3-(trifluoromethyl)pyridine.
What is the SMILES notation for 4-tert-butyl-3-chloro-2-(cyclopropylmethyl)pyridine;4-tert-butyl-3-chloropyridin-2-amine;4-tert-butyl-3-(trifluoromethyl)pyridine?
The canonical SMILES for 4-tert-butyl-3-chloro-2-(cyclopropylmethyl)pyridine;4-tert-butyl-3-chloropyridin-2-amine;4-tert-butyl-3-(trifluoromethyl)pyridine is CC(C)(C)c1ccnc(CC2CC2)c1Cl.CC(C)(C)c1ccnc(N)c1Cl.CC(C)(C)c1ccncc1C(F)(F)F.
What is the InChIKey of 4-tert-butyl-3-chloro-2-(cyclopropylmethyl)pyridine;4-tert-butyl-3-chloropyridin-2-amine;4-tert-butyl-3-(trifluoromethyl)pyridine?
The InChIKey is UMATZTDUJRSLKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN.C10H12F3N.C9H13ClN2/c1-13(2,3)10-6-7-15-11(12(10)14)8-9-4-5-9;1-9(2,3)7-4-5-14-6-8(7)10(11,12)13;1-9(2,3)6-4-5-12-8(11)7(6)10/h6-7,9H,4-5,8H2,1-3H3;4-6H,1-3H3;4-5H,1-3H3,(H2,11,12).
What are the key properties of 4-tert-butyl-3-chloro-2-(cyclopropylmethyl)pyridine;4-tert-butyl-3-chloropyridin-2-amine;4-tert-butyl-3-(trifluoromethyl)pyridine?
4-tert-butyl-3-chloro-2-(cyclopropylmethyl)pyridine;4-tert-butyl-3-chloropyridin-2-amine;4-tert-butyl-3-(trifluoromethyl)pyridine has a molecular weight of 611.62 g/mol, XLogP of 10.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-chloro-2-(cyclopropylmethyl)pyridine;4-tert-butyl-3-chloropyridin-2-amine;4-tert-butyl-3-(trifluoromethyl)pyridine is sourced from PubChem (CID 165077030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).