tert-butyl N-[1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]pyrrolidin-3-yl]carbamate

C26H29F3N6O2 — CID 119098906

IUPACtert-butyl N-[1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]pyrrolidin-3-yl]carbamate
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(N3CCC(NC(=O)OC(C)(C)C)C3)nc2)c1
InChIInChI=1S/C26H29F3N6O2/c1-16-11-20(33-22(12-16)34-21-13-18(7-9-30-21)26(27,28)29)17-5-6-23(31-14-17)35-10-8-19(15-35)32-24(36)37-25(2,3)4/h5-7,9,11-14,19H,8,10,15H2,1-4H3,(H,32,36)(H,30,33,34)
InChIKeyQPGHCSXVVJJKLF-UHFFFAOYSA-N
MW514.55 g/mol
LogP5.71
Rot. Bonds5

About tert-butyl N-[1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]pyrrolidin-3-yl]carbamate (PubChem CID 119098906) has the molecular formula C26H29F3N6O2 and a molecular weight of 514.55 g/mol. Its IUPAC name is tert-butyl N-[1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]pyrrolidin-3-yl]carbamate
PubChem CID119098906
Molecular FormulaC26H29F3N6O2
Molecular Weight514.55 g/mol
Exact Mass514.23
IUPAC Nametert-butyl N-[1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]pyrrolidin-3-yl]carbamate
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(N3CCC(NC(=O)OC(C)(C)C)C3)nc2)c1
InChIInChI=1S/C26H29F3N6O2/c1-16-11-20(33-22(12-16)34-21-13-18(7-9-30-21)26(27,28)29)17-5-6-23(31-14-17)35-10-8-19(15-35)32-24(36)37-25(2,3)4/h5-7,9,11-14,19H,8,10,15H2,1-4H3,(H,32,36)(H,30,33,34)
InChIKeyQPGHCSXVVJJKLF-UHFFFAOYSA-N
XLogP5.71
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.55
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]pyrrolidin-3-yl]carbamate (CID 119098906) is tert-butyl N-[1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]pyrrolidin-3-yl]carbamate is Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(N3CCC(NC(=O)OC(C)(C)C)C3)nc2)c1.
What is the InChIKey of tert-butyl N-[1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]pyrrolidin-3-yl]carbamate?
The InChIKey is QPGHCSXVVJJKLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N6O2/c1-16-11-20(33-22(12-16)34-21-13-18(7-9-30-21)26(27,28)29)17-5-6-23(31-14-17)35-10-8-19(15-35)32-24(36)37-25(2,3)4/h5-7,9,11-14,19H,8,10,15H2,1-4H3,(H,32,36)(H,30,33,34).
What are the key properties of tert-butyl N-[1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]pyrrolidin-3-yl]carbamate has a molecular weight of 514.55 g/mol, XLogP of 5.71, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 119098906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).