tert-butyl N-[(2S)-5-[5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-2-yl]pentan-2-yl]carbamate

C21H29F3N6O2 — CID 166132319

IUPACtert-butyl N-[(2S)-5-[5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-2-yl]pentan-2-yl]carbamate
SMILESC[C@@H](CCCn1cc2c(n1)CCN(c1ncc(C(F)(F)F)cn1)C2)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H29F3N6O2/c1-14(27-19(31)32-20(2,3)4)6-5-8-30-13-15-12-29(9-7-17(15)28-30)18-25-10-16(11-26-18)21(22,23)24/h10-11,13-14H,5-9,12H2,1-4H3,(H,27,31)/t14-/m0/s1
InChIKeyKCPKLWROBXCUJX-AWEZNQCLSA-N
MW454.50 g/mol
LogP3.95
Rot. Bonds6

About tert-butyl N-[(2S)-5-[5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-2-yl]pentan-2-yl]carbamate

tert-butyl N-[(2S)-5-[5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-2-yl]pentan-2-yl]carbamate (PubChem CID 166132319) has the molecular formula C21H29F3N6O2 and a molecular weight of 454.50 g/mol. Its IUPAC name is tert-butyl N-[(2S)-5-[5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-2-yl]pentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-5-[5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-2-yl]pentan-2-yl]carbamate
PubChem CID166132319
Molecular FormulaC21H29F3N6O2
Molecular Weight454.50 g/mol
Exact Mass454.23
IUPAC Nametert-butyl N-[(2S)-5-[5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-2-yl]pentan-2-yl]carbamate
SMILESC[C@@H](CCCn1cc2c(n1)CCN(c1ncc(C(F)(F)F)cn1)C2)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H29F3N6O2/c1-14(27-19(31)32-20(2,3)4)6-5-8-30-13-15-12-29(9-7-17(15)28-30)18-25-10-16(11-26-18)21(22,23)24/h10-11,13-14H,5-9,12H2,1-4H3,(H,27,31)/t14-/m0/s1
InChIKeyKCPKLWROBXCUJX-AWEZNQCLSA-N
XLogP3.95
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.50
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[(2S)-5-[5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-2-yl]pentan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-5-[5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-2-yl]pentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-5-[5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-2-yl]pentan-2-yl]carbamate (CID 166132319) is tert-butyl N-[(2S)-5-[5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-2-yl]pentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-5-[5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-2-yl]pentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-5-[5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-2-yl]pentan-2-yl]carbamate is C[C@@H](CCCn1cc2c(n1)CCN(c1ncc(C(F)(F)F)cn1)C2)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-5-[5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-2-yl]pentan-2-yl]carbamate?
The InChIKey is KCPKLWROBXCUJX-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H29F3N6O2/c1-14(27-19(31)32-20(2,3)4)6-5-8-30-13-15-12-29(9-7-17(15)28-30)18-25-10-16(11-26-18)21(22,23)24/h10-11,13-14H,5-9,12H2,1-4H3,(H,27,31)/t14-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-5-[5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-2-yl]pentan-2-yl]carbamate?
tert-butyl N-[(2S)-5-[5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-2-yl]pentan-2-yl]carbamate has a molecular weight of 454.50 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-5-[5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-2-yl]pentan-2-yl]carbamate is sourced from PubChem (CID 166132319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).