N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide

C34H46FN9O4S — CID 154618124

IUPACN-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide
SMILESCC(C)n1nccc1C(=O)N[C@H](C(=O)Nc1ccc([C@H](C)[C@@H](NC(=O)c2cnns2)C(=O)N2CCN(C)CC2)cc1F)C1CCCCCC1
InChIInChI=1S/C34H46FN9O4S/c1-21(2)44-27(13-14-37-44)31(45)40-30(23-9-7-5-6-8-10-23)33(47)38-26-12-11-24(19-25(26)35)22(3)29(39-32(46)28-20-36-41-49-28)34(48)43-17-15-42(4)16-18-43/h11-14,19-23,29-30H,5-10,15-18H2,1-4H3,(H,38,47)(H,39,46)(H,40,45)/t22-,29+,30-/m0/s1
InChIKeyBJTMAUNRAWTUIR-KBTGMKBMSA-N
MW695.87 g/mol
LogP3.84
Rot. Bonds11

About N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide

N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide (PubChem CID 154618124) has the molecular formula C34H46FN9O4S and a molecular weight of 695.87 g/mol. Its IUPAC name is N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide
PubChem CID154618124
Molecular FormulaC34H46FN9O4S
Molecular Weight695.87 g/mol
Exact Mass695.34
IUPAC NameN-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide
SMILESCC(C)n1nccc1C(=O)N[C@H](C(=O)Nc1ccc([C@H](C)[C@@H](NC(=O)c2cnns2)C(=O)N2CCN(C)CC2)cc1F)C1CCCCCC1
InChIInChI=1S/C34H46FN9O4S/c1-21(2)44-27(13-14-37-44)31(45)40-30(23-9-7-5-6-8-10-23)33(47)38-26-12-11-24(19-25(26)35)22(3)29(39-32(46)28-20-36-41-49-28)34(48)43-17-15-42(4)16-18-43/h11-14,19-23,29-30H,5-10,15-18H2,1-4H3,(H,38,47)(H,39,46)(H,40,45)/t22-,29+,30-/m0/s1
InChIKeyBJTMAUNRAWTUIR-KBTGMKBMSA-N
XLogP3.84
TPSA154.45 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500695.87
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide?
The IUPAC name of N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide (CID 154618124) is N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide.
What is the SMILES notation for N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide?
The canonical SMILES for N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide is CC(C)n1nccc1C(=O)N[C@H](C(=O)Nc1ccc([C@H](C)[C@@H](NC(=O)c2cnns2)C(=O)N2CCN(C)CC2)cc1F)C1CCCCCC1.
What is the InChIKey of N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide?
The InChIKey is BJTMAUNRAWTUIR-KBTGMKBMSA-N. The full InChI is InChI=1S/C34H46FN9O4S/c1-21(2)44-27(13-14-37-44)31(45)40-30(23-9-7-5-6-8-10-23)33(47)38-26-12-11-24(19-25(26)35)22(3)29(39-32(46)28-20-36-41-49-28)34(48)43-17-15-42(4)16-18-43/h11-14,19-23,29-30H,5-10,15-18H2,1-4H3,(H,38,47)(H,39,46)(H,40,45)/t22-,29+,30-/m0/s1.
What are the key properties of N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide?
N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide has a molecular weight of 695.87 g/mol, XLogP of 3.84, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide is sourced from PubChem (CID 154618124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).