N-[4-[4-[[3-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]carbamoylamino]-2,3-dichlorophenoxy]-2-pyridinyl]-2-morpholin-4-ylacetamide

C32H35Cl2N7O5 — CID 130457725

IUPACN-[4-[4-[[3-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]carbamoylamino]-2,3-dichlorophenoxy]-2-pyridinyl]-2-morpholin-4-ylacetamide
SMILESCCCCc1cc(NC(=O)Nc2ccc(Oc3ccnc(NC(=O)CN4CCOCC4)c3)c(Cl)c2Cl)n(-c2ccc(OC)cc2)n1
InChIInChI=1S/C32H35Cl2N7O5/c1-3-4-5-21-18-28(41(39-21)22-6-8-23(44-2)9-7-22)38-32(43)36-25-10-11-26(31(34)30(25)33)46-24-12-13-35-27(19-24)37-29(42)20-40-14-16-45-17-15-40/h6-13,18-19H,3-5,14-17,20H2,1-2H3,(H,35,37,42)(H2,36,38,43)
InChIKeyALRYNOJGSAPHNM-UHFFFAOYSA-N
MW668.58 g/mol
LogP6.63
Rot. Bonds12

About N-[4-[4-[[3-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]carbamoylamino]-2,3-dichlorophenoxy]-2-pyridinyl]-2-morpholin-4-ylacetamide

N-[4-[4-[[3-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]carbamoylamino]-2,3-dichlorophenoxy]-2-pyridinyl]-2-morpholin-4-ylacetamide (PubChem CID 130457725) has the molecular formula C32H35Cl2N7O5 and a molecular weight of 668.58 g/mol. Its IUPAC name is N-[4-[4-[[3-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]carbamoylamino]-2,3-dichlorophenoxy]-2-pyridinyl]-2-morpholin-4-ylacetamide.

Molecular Properties

Compound NameN-[4-[4-[[3-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]carbamoylamino]-2,3-dichlorophenoxy]-2-pyridinyl]-2-morpholin-4-ylacetamide
PubChem CID130457725
Molecular FormulaC32H35Cl2N7O5
Molecular Weight668.58 g/mol
Exact Mass667.21
IUPAC NameN-[4-[4-[[3-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]carbamoylamino]-2,3-dichlorophenoxy]-2-pyridinyl]-2-morpholin-4-ylacetamide
SMILESCCCCc1cc(NC(=O)Nc2ccc(Oc3ccnc(NC(=O)CN4CCOCC4)c3)c(Cl)c2Cl)n(-c2ccc(OC)cc2)n1
InChIInChI=1S/C32H35Cl2N7O5/c1-3-4-5-21-18-28(41(39-21)22-6-8-23(44-2)9-7-22)38-32(43)36-25-10-11-26(31(34)30(25)33)46-24-12-13-35-27(19-24)37-29(42)20-40-14-16-45-17-15-40/h6-13,18-19H,3-5,14-17,20H2,1-2H3,(H,35,37,42)(H2,36,38,43)
InChIKeyALRYNOJGSAPHNM-UHFFFAOYSA-N
XLogP6.63
TPSA131.87 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.58
LogP ≤ 56.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

N-[4-[4-[[3-butyl-1-[4-(hydroxymethyl)phenyl]pyrazol-5-yl]carbamoylamino]-2,3-dichlorophenoxy]-2-pyridinyl]-2-morpholin-4-ylacetamide
CID 130457523
N-[4-[4-[[3-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]carbamoylamino]-2,3-dichlorophenoxy]-2-pyridinyl]-2-(dimethylamino)acetamide
CID 130457655
N-[4-[4-[[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-2,3-dichlorophenoxy]-2-pyridinyl]-2-methoxyacetamide
CID 130457724
1-[3-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[2,3-dichloro-4-[6-(methylcarbamoylamino)pyrimidin-4-yl]oxyphenyl]urea
CID 130457839
N-[4-[4-[[3-butyl-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]morpholine-4-carboxamide
CID 137427950
N-[4-[4-[[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]oxane-4-carboxamide
CID 134427026
1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-(methylcarbamoylamino)-4-pyridinyl]oxy]naphthalen-1-yl]urea
CID 134427054
1-[3-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[4-[2-[[3-(2-morpholin-4-ylethoxy)-1H-indazol-5-yl]amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea
CID 144581995
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2,3-dichloro-4-[[2-(methylcarbamoylamino)-4-pyridinyl]oxy]phenyl]urea
CID 53472223
1-[3-tert-butyl-1-[4-(hydroxymethyl)phenyl]pyrazol-5-yl]-3-[2,3-dichloro-4-[[2-(propylcarbamoylamino)-4-pyridinyl]oxy]phenyl]urea
CID 71242793
1-[3-butyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[2-(2,3-dihydro-1H-inden-5-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea
CID 90004599
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-(4-morpholin-4-ylbutylcarbamoylamino)-4-pyridinyl]oxy]naphthalen-1-yl]urea
CID 46235696

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[[3-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]carbamoylamino]-2,3-dichlorophenoxy]-2-pyridinyl]-2-morpholin-4-ylacetamide?
The IUPAC name of N-[4-[4-[[3-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]carbamoylamino]-2,3-dichlorophenoxy]-2-pyridinyl]-2-morpholin-4-ylacetamide (CID 130457725) is N-[4-[4-[[3-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]carbamoylamino]-2,3-dichlorophenoxy]-2-pyridinyl]-2-morpholin-4-ylacetamide.
What is the SMILES notation for N-[4-[4-[[3-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]carbamoylamino]-2,3-dichlorophenoxy]-2-pyridinyl]-2-morpholin-4-ylacetamide?
The canonical SMILES for N-[4-[4-[[3-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]carbamoylamino]-2,3-dichlorophenoxy]-2-pyridinyl]-2-morpholin-4-ylacetamide is CCCCc1cc(NC(=O)Nc2ccc(Oc3ccnc(NC(=O)CN4CCOCC4)c3)c(Cl)c2Cl)n(-c2ccc(OC)cc2)n1.
What is the InChIKey of N-[4-[4-[[3-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]carbamoylamino]-2,3-dichlorophenoxy]-2-pyridinyl]-2-morpholin-4-ylacetamide?
The InChIKey is ALRYNOJGSAPHNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35Cl2N7O5/c1-3-4-5-21-18-28(41(39-21)22-6-8-23(44-2)9-7-22)38-32(43)36-25-10-11-26(31(34)30(25)33)46-24-12-13-35-27(19-24)37-29(42)20-40-14-16-45-17-15-40/h6-13,18-19H,3-5,14-17,20H2,1-2H3,(H,35,37,42)(H2,36,38,43).
What are the key properties of N-[4-[4-[[3-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]carbamoylamino]-2,3-dichlorophenoxy]-2-pyridinyl]-2-morpholin-4-ylacetamide?
N-[4-[4-[[3-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]carbamoylamino]-2,3-dichlorophenoxy]-2-pyridinyl]-2-morpholin-4-ylacetamide has a molecular weight of 668.58 g/mol, XLogP of 6.63, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[[3-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]carbamoylamino]-2,3-dichlorophenoxy]-2-pyridinyl]-2-morpholin-4-ylacetamide is sourced from PubChem (CID 130457725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).