tert-butyl N-[(2S)-1-[[2-(difluoromethyl)-6-[2-(1,2,3,6-tetrahydropyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamate

C29H38F2N6O3 — CID 178093873

IUPACtert-butyl N-[(2S)-1-[[2-(difluoromethyl)-6-[2-(1,2,3,6-tetrahydropyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamate
SMILESCC(C)C[C@@](C)(COc1ccc(-c2ccnc3cc(C4=CCNCC4)nn23)nc1C(F)F)NC(=O)OC(C)(C)C
InChIInChI=1S/C29H38F2N6O3/c1-18(2)16-29(6,35-27(38)40-28(3,4)5)17-39-23-8-7-20(34-25(23)26(30)31)22-11-14-33-24-15-21(36-37(22)24)19-9-12-32-13-10-19/h7-9,11,14-15,18,26,32H,10,12-13,16-17H2,1-6H3,(H,35,38)/t29-/m0/s1
InChIKeyMRIDGECJWOECAH-LJAQVGFWSA-N
MW556.66 g/mol
LogP5.81
Rot. Bonds9

About tert-butyl N-[(2S)-1-[[2-(difluoromethyl)-6-[2-(1,2,3,6-tetrahydropyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[2-(difluoromethyl)-6-[2-(1,2,3,6-tetrahydropyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamate (PubChem CID 178093873) has the molecular formula C29H38F2N6O3 and a molecular weight of 556.66 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[2-(difluoromethyl)-6-[2-(1,2,3,6-tetrahydropyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[2-(difluoromethyl)-6-[2-(1,2,3,6-tetrahydropyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamate
PubChem CID178093873
Molecular FormulaC29H38F2N6O3
Molecular Weight556.66 g/mol
Exact Mass556.30
IUPAC Nametert-butyl N-[(2S)-1-[[2-(difluoromethyl)-6-[2-(1,2,3,6-tetrahydropyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamate
SMILESCC(C)C[C@@](C)(COc1ccc(-c2ccnc3cc(C4=CCNCC4)nn23)nc1C(F)F)NC(=O)OC(C)(C)C
InChIInChI=1S/C29H38F2N6O3/c1-18(2)16-29(6,35-27(38)40-28(3,4)5)17-39-23-8-7-20(34-25(23)26(30)31)22-11-14-33-24-15-21(36-37(22)24)19-9-12-32-13-10-19/h7-9,11,14-15,18,26,32H,10,12-13,16-17H2,1-6H3,(H,35,38)/t29-/m0/s1
InChIKeyMRIDGECJWOECAH-LJAQVGFWSA-N
XLogP5.81
TPSA102.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.66
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[(2S)-1-[[2-(difluoromethyl)-6-[2-(1,2,3,6-tetrahydropyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(2S)-1-[4-(2-cyclopropylpyrazolo[1,5-a]pyrimidin-7-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate
CID 137472266
tert-butyl N-[1-[(2-chloro-6-iodo-3-pyridinyl)oxy]-2,4-dimethylpentan-2-yl]carbamate
CID 146320127
tert-butyl N-[1-[2-cyano-4-[2-(difluoromethyl)pyrimidin-4-yl]phenoxy]-2,4-dimethylpentan-2-yl]carbamate
CID 146320155
[1-[2-fluoro-4-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenoxy]-2,4-dimethylpentan-2-yl]carbamic acid
CID 135284754
tert-butyl N-[2,4-dimethyl-1-[4-(2-methylpyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamate
CID 146320176
tert-butyl N-[1-(4-bromo-2-methylphenoxy)-2,4-dimethylpentan-2-yl]carbamate
CID 135390391
tert-butyl N-[1-[2-fluoro-4-(1H-pyrrolo[3,2-b]pyridin-7-yl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate
CID 137472201
tert-butyl N-[(2S)-2,4-dimethyl-1-[4-[2-(methylcarbamoyloxy)pyrimidin-4-yl]-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamate
CID 175069644
[4-[4-[2,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]-3-(hydroxymethyl)phenyl]-2-pyridinyl]carbamic acid
CID 118420271
tert-butyl N-[(2S)-1-[4-(2,3-diamino-4-pyridinyl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate
CID 140958423
(4S)-5-[[2-(difluoromethyl)-6-pyrazolo[1,5-a]pyrimidin-7-yl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine
CID 135284477
tert-butyl N-[1-[[6-(2-chloro-5-fluoro-4-pyridinyl)-2-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamate
CID 137495428

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[2-(difluoromethyl)-6-[2-(1,2,3,6-tetrahydropyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[2-(difluoromethyl)-6-[2-(1,2,3,6-tetrahydropyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamate (CID 178093873) is tert-butyl N-[(2S)-1-[[2-(difluoromethyl)-6-[2-(1,2,3,6-tetrahydropyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[2-(difluoromethyl)-6-[2-(1,2,3,6-tetrahydropyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[2-(difluoromethyl)-6-[2-(1,2,3,6-tetrahydropyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamate is CC(C)C[C@@](C)(COc1ccc(-c2ccnc3cc(C4=CCNCC4)nn23)nc1C(F)F)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[[2-(difluoromethyl)-6-[2-(1,2,3,6-tetrahydropyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamate?
The InChIKey is MRIDGECJWOECAH-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H38F2N6O3/c1-18(2)16-29(6,35-27(38)40-28(3,4)5)17-39-23-8-7-20(34-25(23)26(30)31)22-11-14-33-24-15-21(36-37(22)24)19-9-12-32-13-10-19/h7-9,11,14-15,18,26,32H,10,12-13,16-17H2,1-6H3,(H,35,38)/t29-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[2-(difluoromethyl)-6-[2-(1,2,3,6-tetrahydropyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[2-(difluoromethyl)-6-[2-(1,2,3,6-tetrahydropyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamate has a molecular weight of 556.66 g/mol, XLogP of 5.81, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[2-(difluoromethyl)-6-[2-(1,2,3,6-tetrahydropyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamate is sourced from PubChem (CID 178093873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).