(2S)-2-amino-3-[4-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]cyclohex-3-en-1-yl]propanoic acid;hydrochloride

C25H27Cl2F3N6O3 — CID 142534309

IUPAC(2S)-2-amino-3-[4-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]cyclohex-3-en-1-yl]propanoic acid;hydrochloride
SMILESCc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2cc(C3=CCC(C[C@H](N)C(=O)O)CC3)nc(N)n2)C(F)(F)F)n1.Cl
InChIInChI=1S/C25H26ClF3N6O3.ClH/c1-13-8-9-35(34-13)20-11-16(26)6-7-17(20)22(25(27,28)29)38-21-12-19(32-24(31)33-21)15-4-2-14(3-5-15)10-18(30)23(36)37;/h4,6-9,11-12,14,18,22H,2-3,5,10,30H2,1H3,(H,36,37)(H2,31,32,33);1H/t14?,18-,22+;/m0./s1
InChIKeyVOWBWANVPKSYNT-YSLUTTPWSA-N
MW587.43 g/mol
LogP5.30
Rot. Bonds8

About (2S)-2-amino-3-[4-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]cyclohex-3-en-1-yl]propanoic acid;hydrochloride

(2S)-2-amino-3-[4-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]cyclohex-3-en-1-yl]propanoic acid;hydrochloride (PubChem CID 142534309) has the molecular formula C25H27Cl2F3N6O3 and a molecular weight of 587.43 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]cyclohex-3-en-1-yl]propanoic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]cyclohex-3-en-1-yl]propanoic acid;hydrochloride
PubChem CID142534309
Molecular FormulaC25H27Cl2F3N6O3
Molecular Weight587.43 g/mol
Exact Mass586.15
IUPAC Name(2S)-2-amino-3-[4-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]cyclohex-3-en-1-yl]propanoic acid;hydrochloride
SMILESCc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2cc(C3=CCC(C[C@H](N)C(=O)O)CC3)nc(N)n2)C(F)(F)F)n1.Cl
InChIInChI=1S/C25H26ClF3N6O3.ClH/c1-13-8-9-35(34-13)20-11-16(26)6-7-17(20)22(25(27,28)29)38-21-12-19(32-24(31)33-21)15-4-2-14(3-5-15)10-18(30)23(36)37;/h4,6-9,11-12,14,18,22H,2-3,5,10,30H2,1H3,(H,36,37)(H2,31,32,33);1H/t14?,18-,22+;/m0./s1
InChIKeyVOWBWANVPKSYNT-YSLUTTPWSA-N
XLogP5.30
TPSA142.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.43
LogP ≤ 55.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2S)-2-amino-3-[4-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]cyclohex-3-en-1-yl]propanoic acid;hydrochloride with MolForge

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Related Compounds

Telotristat Ethyl
CID 25181577
Telotristat
CID 25025298
Telotristat Etiprate
CID 25253377
(2S)-2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid
CID 24894761
CID 117942064
CID 117942064
(2S)-8-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methyl pyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-3,8-diazaspiro[4.5]decane-2-carboxylic acid
CID 117942361
CID 117951768
CID 117951768
CID 117951917
CID 117951917
8-[6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-phenoxypyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 117952139
8-[4-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-pyridinyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 117952298
CID 117952506
CID 117952506
(3S)-8-[2-amino-6-[(1R)-1-[4-(3,4-dichlorophenyl)-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 117952867

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]cyclohex-3-en-1-yl]propanoic acid;hydrochloride?
The IUPAC name of (2S)-2-amino-3-[4-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]cyclohex-3-en-1-yl]propanoic acid;hydrochloride (CID 142534309) is (2S)-2-amino-3-[4-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]cyclohex-3-en-1-yl]propanoic acid;hydrochloride.
What is the SMILES notation for (2S)-2-amino-3-[4-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]cyclohex-3-en-1-yl]propanoic acid;hydrochloride?
The canonical SMILES for (2S)-2-amino-3-[4-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]cyclohex-3-en-1-yl]propanoic acid;hydrochloride is Cc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2cc(C3=CCC(C[C@H](N)C(=O)O)CC3)nc(N)n2)C(F)(F)F)n1.Cl.
What is the InChIKey of (2S)-2-amino-3-[4-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]cyclohex-3-en-1-yl]propanoic acid;hydrochloride?
The InChIKey is VOWBWANVPKSYNT-YSLUTTPWSA-N. The full InChI is InChI=1S/C25H26ClF3N6O3.ClH/c1-13-8-9-35(34-13)20-11-16(26)6-7-17(20)22(25(27,28)29)38-21-12-19(32-24(31)33-21)15-4-2-14(3-5-15)10-18(30)23(36)37;/h4,6-9,11-12,14,18,22H,2-3,5,10,30H2,1H3,(H,36,37)(H2,31,32,33);1H/t14?,18-,22+;/m0./s1.
What are the key properties of (2S)-2-amino-3-[4-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]cyclohex-3-en-1-yl]propanoic acid;hydrochloride?
(2S)-2-amino-3-[4-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]cyclohex-3-en-1-yl]propanoic acid;hydrochloride has a molecular weight of 587.43 g/mol, XLogP of 5.30, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]cyclohex-3-en-1-yl]propanoic acid;hydrochloride is sourced from PubChem (CID 142534309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).