N-[2-fluoro-6-methyl-3-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-7-methylcyclohepta[b]thiophene-2-carboxamide

C29H26FN7O2S — CID 134355317

IUPACN-[2-fluoro-6-methyl-3-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-7-methylcyclohepta[b]thiophene-2-carboxamide
SMILESCC1=CC=C=c2cc(C(=O)Nc3c(C)ccc(-c4cc(Nc5cc6n(n5)CCN(C)C6)c(=O)[nH]n4)c3F)sc2=C1
InChIInChI=1S/C29H26FN7O2S/c1-16-5-4-6-18-12-24(40-23(18)11-16)29(39)32-27-17(2)7-8-20(26(27)30)21-14-22(28(38)34-33-21)31-25-13-19-15-36(3)9-10-37(19)35-25/h4-5,7-8,11-14H,9-10,15H2,1-3H3,(H,32,39)(H,34,38)(H,31,33,35)
InChIKeyARAGOKJTABUXMY-UHFFFAOYSA-N
MW555.64 g/mol
LogP3.26
Rot. Bonds5

About N-[2-fluoro-6-methyl-3-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-7-methylcyclohepta[b]thiophene-2-carboxamide

N-[2-fluoro-6-methyl-3-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-7-methylcyclohepta[b]thiophene-2-carboxamide (PubChem CID 134355317) has the molecular formula C29H26FN7O2S and a molecular weight of 555.64 g/mol. Its IUPAC name is N-[2-fluoro-6-methyl-3-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-7-methylcyclohepta[b]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-fluoro-6-methyl-3-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-7-methylcyclohepta[b]thiophene-2-carboxamide
PubChem CID134355317
Molecular FormulaC29H26FN7O2S
Molecular Weight555.64 g/mol
Exact Mass555.19
IUPAC NameN-[2-fluoro-6-methyl-3-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-7-methylcyclohepta[b]thiophene-2-carboxamide
SMILESCC1=CC=C=c2cc(C(=O)Nc3c(C)ccc(-c4cc(Nc5cc6n(n5)CCN(C)C6)c(=O)[nH]n4)c3F)sc2=C1
InChIInChI=1S/C29H26FN7O2S/c1-16-5-4-6-18-12-24(40-23(18)11-16)29(39)32-27-17(2)7-8-20(26(27)30)21-14-22(28(38)34-33-21)31-25-13-19-15-36(3)9-10-37(19)35-25/h4-5,7-8,11-14H,9-10,15H2,1-3H3,(H,32,39)(H,34,38)(H,31,33,35)
InChIKeyARAGOKJTABUXMY-UHFFFAOYSA-N
XLogP3.26
TPSA107.94 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.64
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-6-methyl-3-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-7-methylcyclohepta[b]thiophene-2-carboxamide?
The IUPAC name of N-[2-fluoro-6-methyl-3-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-7-methylcyclohepta[b]thiophene-2-carboxamide (CID 134355317) is N-[2-fluoro-6-methyl-3-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-7-methylcyclohepta[b]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-fluoro-6-methyl-3-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-7-methylcyclohepta[b]thiophene-2-carboxamide?
The canonical SMILES for N-[2-fluoro-6-methyl-3-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-7-methylcyclohepta[b]thiophene-2-carboxamide is CC1=CC=C=c2cc(C(=O)Nc3c(C)ccc(-c4cc(Nc5cc6n(n5)CCN(C)C6)c(=O)[nH]n4)c3F)sc2=C1.
What is the InChIKey of N-[2-fluoro-6-methyl-3-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-7-methylcyclohepta[b]thiophene-2-carboxamide?
The InChIKey is ARAGOKJTABUXMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN7O2S/c1-16-5-4-6-18-12-24(40-23(18)11-16)29(39)32-27-17(2)7-8-20(26(27)30)21-14-22(28(38)34-33-21)31-25-13-19-15-36(3)9-10-37(19)35-25/h4-5,7-8,11-14H,9-10,15H2,1-3H3,(H,32,39)(H,34,38)(H,31,33,35).
What are the key properties of N-[2-fluoro-6-methyl-3-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-7-methylcyclohepta[b]thiophene-2-carboxamide?
N-[2-fluoro-6-methyl-3-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-7-methylcyclohepta[b]thiophene-2-carboxamide has a molecular weight of 555.64 g/mol, XLogP of 3.26, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-6-methyl-3-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-7-methylcyclohepta[b]thiophene-2-carboxamide is sourced from PubChem (CID 134355317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).