tert-butyl N-[(2S)-1-(3-chloro-4-fluorophenyl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-yl]carbamate

C27H28ClFN4O3 — CID 16732563

IUPACtert-butyl N-[(2S)-1-(3-chloro-4-fluorophenyl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-yl]carbamate
SMILESCc1[nH]nc2ccc(-c3cncc(OC[C@H](Cc4ccc(F)c(Cl)c4)NC(=O)OC(C)(C)C)c3)cc12
InChIInChI=1S/C27H28ClFN4O3/c1-16-22-12-18(6-8-25(22)33-32-16)19-11-21(14-30-13-19)35-15-20(31-26(34)36-27(2,3)4)9-17-5-7-24(29)23(28)10-17/h5-8,10-14,20H,9,15H2,1-4H3,(H,31,34)(H,32,33)/t20-/m0/s1
InChIKeyDCVCABJUVSZVBI-FQEVSTJZSA-N
MW511.00 g/mol
LogP6.24
Rot. Bonds7

About tert-butyl N-[(2S)-1-(3-chloro-4-fluorophenyl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-yl]carbamate

tert-butyl N-[(2S)-1-(3-chloro-4-fluorophenyl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-yl]carbamate (PubChem CID 16732563) has the molecular formula C27H28ClFN4O3 and a molecular weight of 511.00 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(3-chloro-4-fluorophenyl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-(3-chloro-4-fluorophenyl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-yl]carbamate
PubChem CID16732563
Molecular FormulaC27H28ClFN4O3
Molecular Weight511.00 g/mol
Exact Mass510.18
IUPAC Nametert-butyl N-[(2S)-1-(3-chloro-4-fluorophenyl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-yl]carbamate
SMILESCc1[nH]nc2ccc(-c3cncc(OC[C@H](Cc4ccc(F)c(Cl)c4)NC(=O)OC(C)(C)C)c3)cc12
InChIInChI=1S/C27H28ClFN4O3/c1-16-22-12-18(6-8-25(22)33-32-16)19-11-21(14-30-13-19)35-15-20(31-26(34)36-27(2,3)4)9-17-5-7-24(29)23(28)10-17/h5-8,10-14,20H,9,15H2,1-4H3,(H,31,34)(H,32,33)/t20-/m0/s1
InChIKeyDCVCABJUVSZVBI-FQEVSTJZSA-N
XLogP6.24
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.00
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(2S)-1-(3,5-dichlorophenyl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-yl]carbamate
CID 16732566
(2S)-1-(4-fluorophenyl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine
CID 10384897
tert-butyl N-[1-[(5-methyl-3-pyridinyl)oxy]-3-phenylpropan-2-yl]carbamate;ethane
CID 145472824
tert-butyl N-[1-[4-(3-chloro-4-fluorophenyl)phenyl]-3-(1,2,4-triazol-1-yl)propan-2-yl]carbamate
CID 68867840
(3R)-4-(3,4-dichlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 7009785
methyl 3-[3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]pyridine-4-carboxylate
CID 126642031
ethyl (3R)-4-[4-(5-chloro-2-fluorophenyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 59607556
tert-butyl N-[(2S)-2-amino-3-phenylpropanoyl]-N-[6-chloro-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]carbamate
CID 87841234
tert-butyl N-[1-(1-fluoro-6-methyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxy-4-methylpentan-2-yl]carbamate
CID 123504189
ethyl 5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-ethyl-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 123473819
tert-butyl N-[3-hydroxy-4-[(3-methyl-2H-indazol-5-yl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 66769745
tert-butyl N-[(2S)-1-(3-fluoro-4-hydroxyphenyl)-3-hydroxypropan-2-yl]carbamate
CID 70032049

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-(3-chloro-4-fluorophenyl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-(3-chloro-4-fluorophenyl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-yl]carbamate (CID 16732563) is tert-butyl N-[(2S)-1-(3-chloro-4-fluorophenyl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-(3-chloro-4-fluorophenyl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-(3-chloro-4-fluorophenyl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-yl]carbamate is Cc1[nH]nc2ccc(-c3cncc(OC[C@H](Cc4ccc(F)c(Cl)c4)NC(=O)OC(C)(C)C)c3)cc12.
What is the InChIKey of tert-butyl N-[(2S)-1-(3-chloro-4-fluorophenyl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-yl]carbamate?
The InChIKey is DCVCABJUVSZVBI-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H28ClFN4O3/c1-16-22-12-18(6-8-25(22)33-32-16)19-11-21(14-30-13-19)35-15-20(31-26(34)36-27(2,3)4)9-17-5-7-24(29)23(28)10-17/h5-8,10-14,20H,9,15H2,1-4H3,(H,31,34)(H,32,33)/t20-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-(3-chloro-4-fluorophenyl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-yl]carbamate?
tert-butyl N-[(2S)-1-(3-chloro-4-fluorophenyl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-yl]carbamate has a molecular weight of 511.00 g/mol, XLogP of 6.24, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-(3-chloro-4-fluorophenyl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-yl]carbamate is sourced from PubChem (CID 16732563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).