N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-1-oxophthalazin-2-yl]cyclohexane-1-carboxamide;hydrochloride

C30H33ClFN9O3 — CID 155753671

IUPACN-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-1-oxophthalazin-2-yl]cyclohexane-1-carboxamide;hydrochloride
SMILESCOC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(n2nc(Nc3cc(C)[nH]n3)c3ccccc3c2=O)CC1.Cl
InChIInChI=1S/C30H32FN9O3.ClH/c1-18-14-25(37-36-18)35-27-23-6-4-5-7-24(23)28(41)40(38-27)22-10-12-30(43-3,13-11-22)29(42)34-19(2)20-8-9-26(32-15-20)39-17-21(31)16-33-39;/h4-9,14-17,19,22H,10-13H2,1-3H3,(H,34,42)(H2,35,36,37,38);1H/t19-,22?,30?;/m0./s1
InChIKeyAQMIZNOHCXCSAT-AZLQMPCXSA-N
MW622.11 g/mol
LogP4.69
Rot. Bonds8

About N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-1-oxophthalazin-2-yl]cyclohexane-1-carboxamide;hydrochloride

N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-1-oxophthalazin-2-yl]cyclohexane-1-carboxamide;hydrochloride (PubChem CID 155753671) has the molecular formula C30H33ClFN9O3 and a molecular weight of 622.11 g/mol. Its IUPAC name is N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-1-oxophthalazin-2-yl]cyclohexane-1-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-1-oxophthalazin-2-yl]cyclohexane-1-carboxamide;hydrochloride
PubChem CID155753671
Molecular FormulaC30H33ClFN9O3
Molecular Weight622.11 g/mol
Exact Mass621.24
IUPAC NameN-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-1-oxophthalazin-2-yl]cyclohexane-1-carboxamide;hydrochloride
SMILESCOC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(n2nc(Nc3cc(C)[nH]n3)c3ccccc3c2=O)CC1.Cl
InChIInChI=1S/C30H32FN9O3.ClH/c1-18-14-25(37-36-18)35-27-23-6-4-5-7-24(23)28(41)40(38-27)22-10-12-30(43-3,13-11-22)29(42)34-19(2)20-8-9-26(32-15-20)39-17-21(31)16-33-39;/h4-9,14-17,19,22H,10-13H2,1-3H3,(H,34,42)(H2,35,36,37,38);1H/t19-,22?,30?;/m0./s1
InChIKeyAQMIZNOHCXCSAT-AZLQMPCXSA-N
XLogP4.69
TPSA144.64 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.11
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-1-oxophthalazin-2-yl]cyclohexane-1-carboxamide;hydrochloride?
The IUPAC name of N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-1-oxophthalazin-2-yl]cyclohexane-1-carboxamide;hydrochloride (CID 155753671) is N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-1-oxophthalazin-2-yl]cyclohexane-1-carboxamide;hydrochloride.
What is the SMILES notation for N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-1-oxophthalazin-2-yl]cyclohexane-1-carboxamide;hydrochloride?
The canonical SMILES for N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-1-oxophthalazin-2-yl]cyclohexane-1-carboxamide;hydrochloride is COC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(n2nc(Nc3cc(C)[nH]n3)c3ccccc3c2=O)CC1.Cl.
What is the InChIKey of N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-1-oxophthalazin-2-yl]cyclohexane-1-carboxamide;hydrochloride?
The InChIKey is AQMIZNOHCXCSAT-AZLQMPCXSA-N. The full InChI is InChI=1S/C30H32FN9O3.ClH/c1-18-14-25(37-36-18)35-27-23-6-4-5-7-24(23)28(41)40(38-27)22-10-12-30(43-3,13-11-22)29(42)34-19(2)20-8-9-26(32-15-20)39-17-21(31)16-33-39;/h4-9,14-17,19,22H,10-13H2,1-3H3,(H,34,42)(H2,35,36,37,38);1H/t19-,22?,30?;/m0./s1.
What are the key properties of N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-1-oxophthalazin-2-yl]cyclohexane-1-carboxamide;hydrochloride?
N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-1-oxophthalazin-2-yl]cyclohexane-1-carboxamide;hydrochloride has a molecular weight of 622.11 g/mol, XLogP of 4.69, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-1-oxophthalazin-2-yl]cyclohexane-1-carboxamide;hydrochloride is sourced from PubChem (CID 155753671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).