tert-butyl N-[(2S)-1-[[5-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-1H-pyrazol-3-yl]methoxy]propan-2-yl]carbamate

C18H25F3N6O3 — CID 167201620

IUPACtert-butyl N-[(2S)-1-[[5-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-1H-pyrazol-3-yl]methoxy]propan-2-yl]carbamate
SMILESC[C@@H](COCc1cc(CNc2ncc(C(F)(F)F)cn2)[nH]n1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H25F3N6O3/c1-11(25-16(28)30-17(2,3)4)9-29-10-14-5-13(26-27-14)8-24-15-22-6-12(7-23-15)18(19,20)21/h5-7,11H,8-10H2,1-4H3,(H,25,28)(H,26,27)(H,22,23,24)/t11-/m0/s1
InChIKeyRVPGVTAEKZJXNV-NSHDSACASA-N
MW430.43 g/mol
LogP3.26
Rot. Bonds8

About tert-butyl N-[(2S)-1-[[5-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-1H-pyrazol-3-yl]methoxy]propan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[5-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-1H-pyrazol-3-yl]methoxy]propan-2-yl]carbamate (PubChem CID 167201620) has the molecular formula C18H25F3N6O3 and a molecular weight of 430.43 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[5-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-1H-pyrazol-3-yl]methoxy]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[5-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-1H-pyrazol-3-yl]methoxy]propan-2-yl]carbamate
PubChem CID167201620
Molecular FormulaC18H25F3N6O3
Molecular Weight430.43 g/mol
Exact Mass430.19
IUPAC Nametert-butyl N-[(2S)-1-[[5-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-1H-pyrazol-3-yl]methoxy]propan-2-yl]carbamate
SMILESC[C@@H](COCc1cc(CNc2ncc(C(F)(F)F)cn2)[nH]n1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H25F3N6O3/c1-11(25-16(28)30-17(2,3)4)9-29-10-14-5-13(26-27-14)8-24-15-22-6-12(7-23-15)18(19,20)21/h5-7,11H,8-10H2,1-4H3,(H,25,28)(H,26,27)(H,22,23,24)/t11-/m0/s1
InChIKeyRVPGVTAEKZJXNV-NSHDSACASA-N
XLogP3.26
TPSA114.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[(2S)-1-[[5-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-1H-pyrazol-3-yl]methoxy]propan-2-yl]carbamate with MolForge

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Related Compounds

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tert-butyl N-[1-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate
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tert-butyl N-[(2R)-1-oxo-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-2-yl]carbamate
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tert-butyl N-[(2S)-1-(sulfanylmethoxy)propan-2-yl]carbamate
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tert-butyl N-[(1S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]carbamate
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tert-butyl N-[(2S)-1-(methoxymethoxy)propan-2-yl]carbamate
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tert-butyl N-[(2S)-1-(2-aminoethoxy)propan-2-yl]carbamate
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tert-butyl N-[(2R)-1-[(5-amino-2-fluoro-4-methoxyphenyl)methoxy]propan-2-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[5-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-1H-pyrazol-3-yl]methoxy]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[5-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-1H-pyrazol-3-yl]methoxy]propan-2-yl]carbamate (CID 167201620) is tert-butyl N-[(2S)-1-[[5-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-1H-pyrazol-3-yl]methoxy]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[5-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-1H-pyrazol-3-yl]methoxy]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[5-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-1H-pyrazol-3-yl]methoxy]propan-2-yl]carbamate is C[C@@H](COCc1cc(CNc2ncc(C(F)(F)F)cn2)[nH]n1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[[5-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-1H-pyrazol-3-yl]methoxy]propan-2-yl]carbamate?
The InChIKey is RVPGVTAEKZJXNV-NSHDSACASA-N. The full InChI is InChI=1S/C18H25F3N6O3/c1-11(25-16(28)30-17(2,3)4)9-29-10-14-5-13(26-27-14)8-24-15-22-6-12(7-23-15)18(19,20)21/h5-7,11H,8-10H2,1-4H3,(H,25,28)(H,26,27)(H,22,23,24)/t11-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[5-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-1H-pyrazol-3-yl]methoxy]propan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[5-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-1H-pyrazol-3-yl]methoxy]propan-2-yl]carbamate has a molecular weight of 430.43 g/mol, XLogP of 3.26, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[5-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-1H-pyrazol-3-yl]methoxy]propan-2-yl]carbamate is sourced from PubChem (CID 167201620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).