tert-butyl N-[(5S)-3-[2-[[3-amino-6-[6-morpholin-4-yl-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carbonyl]amino]-3-pyridinyl]-3-azabicyclo[3.2.1]octan-8-yl]carbamate

C32H38F3N9O4 — CID 118899240

IUPACtert-butyl N-[(5S)-3-[2-[[3-amino-6-[6-morpholin-4-yl-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carbonyl]amino]-3-pyridinyl]-3-azabicyclo[3.2.1]octan-8-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1C2CC[C@H]1CN(c1cccnc1NC(=O)c1nc(-c3nc(N4CCOCC4)ccc3C(F)(F)F)cnc1N)C2
InChIInChI=1S/C32H38F3N9O4/c1-31(2,3)48-30(46)41-24-18-6-7-19(24)17-44(16-18)22-5-4-10-37-28(22)42-29(45)26-27(36)38-15-21(39-26)25-20(32(33,34)35)8-9-23(40-25)43-11-13-47-14-12-43/h4-5,8-10,15,18-19,24H,6-7,11-14,16-17H2,1-3H3,(H2,36,38)(H,41,46)(H,37,42,45)/t18-,19?,24?/m0/s1
InChIKeyLDBGKOYCRWAMCB-BHWOZTKKSA-N
MW669.71 g/mol
LogP4.36
Rot. Bonds6

About tert-butyl N-[(5S)-3-[2-[[3-amino-6-[6-morpholin-4-yl-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carbonyl]amino]-3-pyridinyl]-3-azabicyclo[3.2.1]octan-8-yl]carbamate

tert-butyl N-[(5S)-3-[2-[[3-amino-6-[6-morpholin-4-yl-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carbonyl]amino]-3-pyridinyl]-3-azabicyclo[3.2.1]octan-8-yl]carbamate (PubChem CID 118899240) has the molecular formula C32H38F3N9O4 and a molecular weight of 669.71 g/mol. Its IUPAC name is tert-butyl N-[(5S)-3-[2-[[3-amino-6-[6-morpholin-4-yl-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carbonyl]amino]-3-pyridinyl]-3-azabicyclo[3.2.1]octan-8-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(5S)-3-[2-[[3-amino-6-[6-morpholin-4-yl-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carbonyl]amino]-3-pyridinyl]-3-azabicyclo[3.2.1]octan-8-yl]carbamate
PubChem CID118899240
Molecular FormulaC32H38F3N9O4
Molecular Weight669.71 g/mol
Exact Mass669.30
IUPAC Nametert-butyl N-[(5S)-3-[2-[[3-amino-6-[6-morpholin-4-yl-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carbonyl]amino]-3-pyridinyl]-3-azabicyclo[3.2.1]octan-8-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1C2CC[C@H]1CN(c1cccnc1NC(=O)c1nc(-c3nc(N4CCOCC4)ccc3C(F)(F)F)cnc1N)C2
InChIInChI=1S/C32H38F3N9O4/c1-31(2,3)48-30(46)41-24-18-6-7-19(24)17-44(16-18)22-5-4-10-37-28(22)42-29(45)26-27(36)38-15-21(39-26)25-20(32(33,34)35)8-9-23(40-25)43-11-13-47-14-12-43/h4-5,8-10,15,18-19,24H,6-7,11-14,16-17H2,1-3H3,(H2,36,38)(H,41,46)(H,37,42,45)/t18-,19?,24?/m0/s1
InChIKeyLDBGKOYCRWAMCB-BHWOZTKKSA-N
XLogP4.36
TPSA160.72 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.71
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze tert-butyl N-[(5S)-3-[2-[[3-amino-6-[6-morpholin-4-yl-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carbonyl]amino]-3-pyridinyl]-3-azabicyclo[3.2.1]octan-8-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5S)-3-[2-[[3-amino-6-[6-morpholin-4-yl-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carbonyl]amino]-3-pyridinyl]-3-azabicyclo[3.2.1]octan-8-yl]carbamate?
The IUPAC name of tert-butyl N-[(5S)-3-[2-[[3-amino-6-[6-morpholin-4-yl-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carbonyl]amino]-3-pyridinyl]-3-azabicyclo[3.2.1]octan-8-yl]carbamate (CID 118899240) is tert-butyl N-[(5S)-3-[2-[[3-amino-6-[6-morpholin-4-yl-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carbonyl]amino]-3-pyridinyl]-3-azabicyclo[3.2.1]octan-8-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(5S)-3-[2-[[3-amino-6-[6-morpholin-4-yl-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carbonyl]amino]-3-pyridinyl]-3-azabicyclo[3.2.1]octan-8-yl]carbamate?
The canonical SMILES for tert-butyl N-[(5S)-3-[2-[[3-amino-6-[6-morpholin-4-yl-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carbonyl]amino]-3-pyridinyl]-3-azabicyclo[3.2.1]octan-8-yl]carbamate is CC(C)(C)OC(=O)NC1C2CC[C@H]1CN(c1cccnc1NC(=O)c1nc(-c3nc(N4CCOCC4)ccc3C(F)(F)F)cnc1N)C2.
What is the InChIKey of tert-butyl N-[(5S)-3-[2-[[3-amino-6-[6-morpholin-4-yl-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carbonyl]amino]-3-pyridinyl]-3-azabicyclo[3.2.1]octan-8-yl]carbamate?
The InChIKey is LDBGKOYCRWAMCB-BHWOZTKKSA-N. The full InChI is InChI=1S/C32H38F3N9O4/c1-31(2,3)48-30(46)41-24-18-6-7-19(24)17-44(16-18)22-5-4-10-37-28(22)42-29(45)26-27(36)38-15-21(39-26)25-20(32(33,34)35)8-9-23(40-25)43-11-13-47-14-12-43/h4-5,8-10,15,18-19,24H,6-7,11-14,16-17H2,1-3H3,(H2,36,38)(H,41,46)(H,37,42,45)/t18-,19?,24?/m0/s1.
What are the key properties of tert-butyl N-[(5S)-3-[2-[[3-amino-6-[6-morpholin-4-yl-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carbonyl]amino]-3-pyridinyl]-3-azabicyclo[3.2.1]octan-8-yl]carbamate?
tert-butyl N-[(5S)-3-[2-[[3-amino-6-[6-morpholin-4-yl-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carbonyl]amino]-3-pyridinyl]-3-azabicyclo[3.2.1]octan-8-yl]carbamate has a molecular weight of 669.71 g/mol, XLogP of 4.36, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5S)-3-[2-[[3-amino-6-[6-morpholin-4-yl-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carbonyl]amino]-3-pyridinyl]-3-azabicyclo[3.2.1]octan-8-yl]carbamate is sourced from PubChem (CID 118899240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).