N-[3-[1-[(4-fluoro-5-methyl-1H-benzimidazol-2-yl)methyl]pyrazol-4-yl]-6-(triiodomethyl)imidazo[1,2-a]pyrazin-8-yl]-3-(piperidin-1-ylmethyl)-1,2-thiazol-5-amine

C28H26FI3N10S — CID 143841066

IUPACN-[3-[1-[(4-fluoro-5-methyl-1H-benzimidazol-2-yl)methyl]pyrazol-4-yl]-6-(triiodomethyl)imidazo[1,2-a]pyrazin-8-yl]-3-(piperidin-1-ylmethyl)-1,2-thiazol-5-amine
SMILESCc1ccc2[nH]c(Cn3cc(-c4cnc5c(Nc6cc(CN7CCCCC7)ns6)nc(C(I)(I)I)cn45)cn3)nc2c1F
InChIInChI=1S/C28H26FI3N10S/c1-16-5-6-19-25(24(16)29)37-22(35-19)15-41-12-17(10-34-41)20-11-33-27-26(36-21(14-42(20)27)28(30,31)32)38-23-9-18(39-43-23)13-40-7-3-2-4-8-40/h5-6,9-12,14H,2-4,7-8,13,15H2,1H3,(H,35,37)(H,36,38)
InChIKeyPPTLUCTWWHEGOF-UHFFFAOYSA-N
MW934.36 g/mol
LogP7.57
Rot. Bonds8

About N-[3-[1-[(4-fluoro-5-methyl-1H-benzimidazol-2-yl)methyl]pyrazol-4-yl]-6-(triiodomethyl)imidazo[1,2-a]pyrazin-8-yl]-3-(piperidin-1-ylmethyl)-1,2-thiazol-5-amine

N-[3-[1-[(4-fluoro-5-methyl-1H-benzimidazol-2-yl)methyl]pyrazol-4-yl]-6-(triiodomethyl)imidazo[1,2-a]pyrazin-8-yl]-3-(piperidin-1-ylmethyl)-1,2-thiazol-5-amine (PubChem CID 143841066) has the molecular formula C28H26FI3N10S and a molecular weight of 934.36 g/mol. Its IUPAC name is N-[3-[1-[(4-fluoro-5-methyl-1H-benzimidazol-2-yl)methyl]pyrazol-4-yl]-6-(triiodomethyl)imidazo[1,2-a]pyrazin-8-yl]-3-(piperidin-1-ylmethyl)-1,2-thiazol-5-amine.

Molecular Properties

Compound NameN-[3-[1-[(4-fluoro-5-methyl-1H-benzimidazol-2-yl)methyl]pyrazol-4-yl]-6-(triiodomethyl)imidazo[1,2-a]pyrazin-8-yl]-3-(piperidin-1-ylmethyl)-1,2-thiazol-5-amine
PubChem CID143841066
Molecular FormulaC28H26FI3N10S
Molecular Weight934.36 g/mol
Exact Mass933.92
IUPAC NameN-[3-[1-[(4-fluoro-5-methyl-1H-benzimidazol-2-yl)methyl]pyrazol-4-yl]-6-(triiodomethyl)imidazo[1,2-a]pyrazin-8-yl]-3-(piperidin-1-ylmethyl)-1,2-thiazol-5-amine
SMILESCc1ccc2[nH]c(Cn3cc(-c4cnc5c(Nc6cc(CN7CCCCC7)ns6)nc(C(I)(I)I)cn45)cn3)nc2c1F
InChIInChI=1S/C28H26FI3N10S/c1-16-5-6-19-25(24(16)29)37-22(35-19)15-41-12-17(10-34-41)20-11-33-27-26(36-21(14-42(20)27)28(30,31)32)38-23-9-18(39-43-23)13-40-7-3-2-4-8-40/h5-6,9-12,14H,2-4,7-8,13,15H2,1H3,(H,35,37)(H,36,38)
InChIKeyPPTLUCTWWHEGOF-UHFFFAOYSA-N
XLogP7.57
TPSA104.85 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500934.36
LogP ≤ 57.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[(4-fluoro-5-methyl-1H-benzimidazol-2-yl)methyl]pyrazol-4-yl]-6-(triiodomethyl)imidazo[1,2-a]pyrazin-8-yl]-3-(piperidin-1-ylmethyl)-1,2-thiazol-5-amine?
The IUPAC name of N-[3-[1-[(4-fluoro-5-methyl-1H-benzimidazol-2-yl)methyl]pyrazol-4-yl]-6-(triiodomethyl)imidazo[1,2-a]pyrazin-8-yl]-3-(piperidin-1-ylmethyl)-1,2-thiazol-5-amine (CID 143841066) is N-[3-[1-[(4-fluoro-5-methyl-1H-benzimidazol-2-yl)methyl]pyrazol-4-yl]-6-(triiodomethyl)imidazo[1,2-a]pyrazin-8-yl]-3-(piperidin-1-ylmethyl)-1,2-thiazol-5-amine.
What is the SMILES notation for N-[3-[1-[(4-fluoro-5-methyl-1H-benzimidazol-2-yl)methyl]pyrazol-4-yl]-6-(triiodomethyl)imidazo[1,2-a]pyrazin-8-yl]-3-(piperidin-1-ylmethyl)-1,2-thiazol-5-amine?
The canonical SMILES for N-[3-[1-[(4-fluoro-5-methyl-1H-benzimidazol-2-yl)methyl]pyrazol-4-yl]-6-(triiodomethyl)imidazo[1,2-a]pyrazin-8-yl]-3-(piperidin-1-ylmethyl)-1,2-thiazol-5-amine is Cc1ccc2[nH]c(Cn3cc(-c4cnc5c(Nc6cc(CN7CCCCC7)ns6)nc(C(I)(I)I)cn45)cn3)nc2c1F.
What is the InChIKey of N-[3-[1-[(4-fluoro-5-methyl-1H-benzimidazol-2-yl)methyl]pyrazol-4-yl]-6-(triiodomethyl)imidazo[1,2-a]pyrazin-8-yl]-3-(piperidin-1-ylmethyl)-1,2-thiazol-5-amine?
The InChIKey is PPTLUCTWWHEGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FI3N10S/c1-16-5-6-19-25(24(16)29)37-22(35-19)15-41-12-17(10-34-41)20-11-33-27-26(36-21(14-42(20)27)28(30,31)32)38-23-9-18(39-43-23)13-40-7-3-2-4-8-40/h5-6,9-12,14H,2-4,7-8,13,15H2,1H3,(H,35,37)(H,36,38).
What are the key properties of N-[3-[1-[(4-fluoro-5-methyl-1H-benzimidazol-2-yl)methyl]pyrazol-4-yl]-6-(triiodomethyl)imidazo[1,2-a]pyrazin-8-yl]-3-(piperidin-1-ylmethyl)-1,2-thiazol-5-amine?
N-[3-[1-[(4-fluoro-5-methyl-1H-benzimidazol-2-yl)methyl]pyrazol-4-yl]-6-(triiodomethyl)imidazo[1,2-a]pyrazin-8-yl]-3-(piperidin-1-ylmethyl)-1,2-thiazol-5-amine has a molecular weight of 934.36 g/mol, XLogP of 7.57, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[(4-fluoro-5-methyl-1H-benzimidazol-2-yl)methyl]pyrazol-4-yl]-6-(triiodomethyl)imidazo[1,2-a]pyrazin-8-yl]-3-(piperidin-1-ylmethyl)-1,2-thiazol-5-amine is sourced from PubChem (CID 143841066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).