N-[(2S)-1,1-dicyclopropyl-3-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-3-[[(2R)-2-fluoro-1-hydroxypropyl]amino]-4-oxobutan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide

C34H49F2N7O4 — CID 170228427

IUPACN-[(2S)-1,1-dicyclopropyl-3-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-3-[[(2R)-2-fluoro-1-hydroxypropyl]amino]-4-oxobutan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide
SMILESCCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc([C@H](C)[C@@H](NC(O)[C@@H](C)F)C(=O)N2CCN(C)[C@H](C)C2)cc1F)C(C1CC1)C1CC1
InChIInChI=1S/C34H49F2N7O4/c1-6-43-27(13-14-37-43)32(45)40-30(28(22-7-8-22)23-9-10-23)33(46)38-26-12-11-24(17-25(26)36)20(3)29(39-31(44)21(4)35)34(47)42-16-15-41(5)19(2)18-42/h11-14,17,19-23,28-31,39,44H,6-10,15-16,18H2,1-5H3,(H,38,46)(H,40,45)/t19-,20+,21-,29-,30+,31?/m1/s1
InChIKeyDMJJJEDHKNJOKW-VDNJUBGJSA-N
MW657.81 g/mol
LogP3.12
Rot. Bonds14

About N-[(2S)-1,1-dicyclopropyl-3-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-3-[[(2R)-2-fluoro-1-hydroxypropyl]amino]-4-oxobutan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide

N-[(2S)-1,1-dicyclopropyl-3-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-3-[[(2R)-2-fluoro-1-hydroxypropyl]amino]-4-oxobutan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide (PubChem CID 170228427) has the molecular formula C34H49F2N7O4 and a molecular weight of 657.81 g/mol. Its IUPAC name is N-[(2S)-1,1-dicyclopropyl-3-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-3-[[(2R)-2-fluoro-1-hydroxypropyl]amino]-4-oxobutan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1,1-dicyclopropyl-3-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-3-[[(2R)-2-fluoro-1-hydroxypropyl]amino]-4-oxobutan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide
PubChem CID170228427
Molecular FormulaC34H49F2N7O4
Molecular Weight657.81 g/mol
Exact Mass657.38
IUPAC NameN-[(2S)-1,1-dicyclopropyl-3-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-3-[[(2R)-2-fluoro-1-hydroxypropyl]amino]-4-oxobutan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide
SMILESCCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc([C@H](C)[C@@H](NC(O)[C@@H](C)F)C(=O)N2CCN(C)[C@H](C)C2)cc1F)C(C1CC1)C1CC1
InChIInChI=1S/C34H49F2N7O4/c1-6-43-27(13-14-37-43)32(45)40-30(28(22-7-8-22)23-9-10-23)33(46)38-26-12-11-24(17-25(26)36)20(3)29(39-31(44)21(4)35)34(47)42-16-15-41(5)19(2)18-42/h11-14,17,19-23,28-31,39,44H,6-10,15-16,18H2,1-5H3,(H,38,46)(H,40,45)/t19-,20+,21-,29-,30+,31?/m1/s1
InChIKeyDMJJJEDHKNJOKW-VDNJUBGJSA-N
XLogP3.12
TPSA131.83 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500657.81
LogP ≤ 53.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N-[(2S)-1,1-dicyclopropyl-3-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-3-[[(2R)-2-fluoro-1-hydroxypropyl]amino]-4-oxobutan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1,1-dicyclopropyl-3-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-3-[[(2R)-2-fluoro-1-hydroxypropyl]amino]-4-oxobutan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide?
The IUPAC name of N-[(2S)-1,1-dicyclopropyl-3-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-3-[[(2R)-2-fluoro-1-hydroxypropyl]amino]-4-oxobutan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide (CID 170228427) is N-[(2S)-1,1-dicyclopropyl-3-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-3-[[(2R)-2-fluoro-1-hydroxypropyl]amino]-4-oxobutan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(2S)-1,1-dicyclopropyl-3-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-3-[[(2R)-2-fluoro-1-hydroxypropyl]amino]-4-oxobutan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide?
The canonical SMILES for N-[(2S)-1,1-dicyclopropyl-3-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-3-[[(2R)-2-fluoro-1-hydroxypropyl]amino]-4-oxobutan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide is CCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc([C@H](C)[C@@H](NC(O)[C@@H](C)F)C(=O)N2CCN(C)[C@H](C)C2)cc1F)C(C1CC1)C1CC1.
What is the InChIKey of N-[(2S)-1,1-dicyclopropyl-3-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-3-[[(2R)-2-fluoro-1-hydroxypropyl]amino]-4-oxobutan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide?
The InChIKey is DMJJJEDHKNJOKW-VDNJUBGJSA-N. The full InChI is InChI=1S/C34H49F2N7O4/c1-6-43-27(13-14-37-43)32(45)40-30(28(22-7-8-22)23-9-10-23)33(46)38-26-12-11-24(17-25(26)36)20(3)29(39-31(44)21(4)35)34(47)42-16-15-41(5)19(2)18-42/h11-14,17,19-23,28-31,39,44H,6-10,15-16,18H2,1-5H3,(H,38,46)(H,40,45)/t19-,20+,21-,29-,30+,31?/m1/s1.
What are the key properties of N-[(2S)-1,1-dicyclopropyl-3-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-3-[[(2R)-2-fluoro-1-hydroxypropyl]amino]-4-oxobutan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide?
N-[(2S)-1,1-dicyclopropyl-3-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-3-[[(2R)-2-fluoro-1-hydroxypropyl]amino]-4-oxobutan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide has a molecular weight of 657.81 g/mol, XLogP of 3.12, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1,1-dicyclopropyl-3-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-3-[[(2R)-2-fluoro-1-hydroxypropyl]amino]-4-oxobutan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide is sourced from PubChem (CID 170228427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).