4-[(Z)-[3-amino-1-[[(2S)-4-(cyclopropanecarbonyl)morpholin-2-yl]methyl]pyrazin-2-ylidene]-(methylideneamino)methyl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C28H27F4N7O3 — CID 144510110

IUPAC4-[(Z)-[3-amino-1-[[(2S)-4-(cyclopropanecarbonyl)morpholin-2-yl]methyl]pyrazin-2-ylidene]-(methylideneamino)methyl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESC=N/C(=C1/C(N)=NC=CN1C[C@H]1CN(C(=O)C2CC2)CCO1)c1ccc(C(=O)Nc2cc(C(F)(F)F)ccn2)cc1F
InChIInChI=1S/C28H27F4N7O3/c1-34-23(20-5-4-17(12-21(20)29)26(40)37-22-13-18(6-7-35-22)28(30,31)32)24-25(33)36-8-9-38(24)14-19-15-39(10-11-42-19)27(41)16-2-3-16/h4-9,12-13,16,19H,1-3,10-11,14-15H2,(H2,33,36)(H,35,37,40)/b24-23-/t19-/m0/s1
InChIKeyILXRDBULTQECCA-OAFDPHIXSA-N
MW585.56 g/mol
LogP3.64
Rot. Bonds7

About 4-[(Z)-[3-amino-1-[[(2S)-4-(cyclopropanecarbonyl)morpholin-2-yl]methyl]pyrazin-2-ylidene]-(methylideneamino)methyl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[(Z)-[3-amino-1-[[(2S)-4-(cyclopropanecarbonyl)morpholin-2-yl]methyl]pyrazin-2-ylidene]-(methylideneamino)methyl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 144510110) has the molecular formula C28H27F4N7O3 and a molecular weight of 585.56 g/mol. Its IUPAC name is 4-[(Z)-[3-amino-1-[[(2S)-4-(cyclopropanecarbonyl)morpholin-2-yl]methyl]pyrazin-2-ylidene]-(methylideneamino)methyl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[(Z)-[3-amino-1-[[(2S)-4-(cyclopropanecarbonyl)morpholin-2-yl]methyl]pyrazin-2-ylidene]-(methylideneamino)methyl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID144510110
Molecular FormulaC28H27F4N7O3
Molecular Weight585.56 g/mol
Exact Mass585.21
IUPAC Name4-[(Z)-[3-amino-1-[[(2S)-4-(cyclopropanecarbonyl)morpholin-2-yl]methyl]pyrazin-2-ylidene]-(methylideneamino)methyl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESC=N/C(=C1/C(N)=NC=CN1C[C@H]1CN(C(=O)C2CC2)CCO1)c1ccc(C(=O)Nc2cc(C(F)(F)F)ccn2)cc1F
InChIInChI=1S/C28H27F4N7O3/c1-34-23(20-5-4-17(12-21(20)29)26(40)37-22-13-18(6-7-35-22)28(30,31)32)24-25(33)36-8-9-38(24)14-19-15-39(10-11-42-19)27(41)16-2-3-16/h4-9,12-13,16,19H,1-3,10-11,14-15H2,(H2,33,36)(H,35,37,40)/b24-23-/t19-/m0/s1
InChIKeyILXRDBULTQECCA-OAFDPHIXSA-N
XLogP3.64
TPSA125.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.56
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[(Z)-[3-amino-1-[(4-methylmorpholin-2-yl)methyl]pyrazin-2-ylidene]-(methylideneamino)methyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 144510161
4-[7-amino-3-[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 118173602
4-[8-amino-5-chloro-3-[[4-(3-methoxypropanoyl)morpholin-2-yl]methyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 162562469
4-[8-amino-3-[(2R)-4-(1-methylazetidine-3-carbonyl)morpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 90311864
4-[4-amino-1-[1-(cyclobutanecarbonyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 71222802
4-[8-amino-5-chloro-3-[(2R)-4-propanoylmorpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 89395270
4-[(Z)-amino-(3-amino-1H-pyrazin-2-ylidene)methyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 90316437
3,4-dimethyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 70790724
4-[(1E)-1-(3-amino-1-ethenylpyrazin-2-ylidene)-2-methylbutyl]-3-propyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;5,5-difluoro-6,11-dimethyldodecan-2-one
CID 145112509
(2-amino-4-pyridinyl)-[(2S)-2-[[3-(trifluoromethyl)phenyl]methyl]morpholin-4-yl]methanone
CID 25374537
4-[8-amino-3-[(2R)-4-[(2R)-1-methylpyrrolidine-2-carbonyl]morpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 145113760
4-hydroxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 118623339

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[3-amino-1-[[(2S)-4-(cyclopropanecarbonyl)morpholin-2-yl]methyl]pyrazin-2-ylidene]-(methylideneamino)methyl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[(Z)-[3-amino-1-[[(2S)-4-(cyclopropanecarbonyl)morpholin-2-yl]methyl]pyrazin-2-ylidene]-(methylideneamino)methyl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 144510110) is 4-[(Z)-[3-amino-1-[[(2S)-4-(cyclopropanecarbonyl)morpholin-2-yl]methyl]pyrazin-2-ylidene]-(methylideneamino)methyl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[(Z)-[3-amino-1-[[(2S)-4-(cyclopropanecarbonyl)morpholin-2-yl]methyl]pyrazin-2-ylidene]-(methylideneamino)methyl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[(Z)-[3-amino-1-[[(2S)-4-(cyclopropanecarbonyl)morpholin-2-yl]methyl]pyrazin-2-ylidene]-(methylideneamino)methyl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is C=N/C(=C1/C(N)=NC=CN1C[C@H]1CN(C(=O)C2CC2)CCO1)c1ccc(C(=O)Nc2cc(C(F)(F)F)ccn2)cc1F.
What is the InChIKey of 4-[(Z)-[3-amino-1-[[(2S)-4-(cyclopropanecarbonyl)morpholin-2-yl]methyl]pyrazin-2-ylidene]-(methylideneamino)methyl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is ILXRDBULTQECCA-OAFDPHIXSA-N. The full InChI is InChI=1S/C28H27F4N7O3/c1-34-23(20-5-4-17(12-21(20)29)26(40)37-22-13-18(6-7-35-22)28(30,31)32)24-25(33)36-8-9-38(24)14-19-15-39(10-11-42-19)27(41)16-2-3-16/h4-9,12-13,16,19H,1-3,10-11,14-15H2,(H2,33,36)(H,35,37,40)/b24-23-/t19-/m0/s1.
What are the key properties of 4-[(Z)-[3-amino-1-[[(2S)-4-(cyclopropanecarbonyl)morpholin-2-yl]methyl]pyrazin-2-ylidene]-(methylideneamino)methyl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[(Z)-[3-amino-1-[[(2S)-4-(cyclopropanecarbonyl)morpholin-2-yl]methyl]pyrazin-2-ylidene]-(methylideneamino)methyl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 585.56 g/mol, XLogP of 3.64, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[3-amino-1-[[(2S)-4-(cyclopropanecarbonyl)morpholin-2-yl]methyl]pyrazin-2-ylidene]-(methylideneamino)methyl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 144510110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).