N-[7-fluoro-6-[4-[[3-[3-fluoro-4-[[8-propan-2-yloxy-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]amino]phenyl]sulfinylphenyl]-dihydroxymethyl]-3,3-dimethylpiperazin-1-yl]-1-methylindazol-3-yl]-3-formamidopropanamide

C42H45F2N13O6S — CID 178164147

IUPACN-[7-fluoro-6-[4-[[3-[3-fluoro-4-[[8-propan-2-yloxy-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]amino]phenyl]sulfinylphenyl]-dihydroxymethyl]-3,3-dimethylpiperazin-1-yl]-1-methylindazol-3-yl]-3-formamidopropanamide
SMILESCC(C)Oc1c(-c2cn[nH]c2)ncn2nc(Nc3ccc(S(=O)c4cccc(C(O)(O)N5CCN(c6ccc7c(NC(=O)CCNC=O)nn(C)c7c6F)CC5(C)C)c4)cc3F)nc12
InChIInChI=1S/C42H45F2N13O6S/c1-24(2)63-37-35(25-19-47-48-20-25)46-22-56-39(37)51-40(53-56)49-31-11-9-28(18-30(31)43)64(62)27-8-6-7-26(17-27)42(60,61)57-16-15-55(21-41(57,3)4)32-12-10-29-36(34(32)44)54(5)52-38(29)50-33(59)13-14-45-23-58/h6-12,17-20,22-24,60-61H,13-16,21H2,1-5H3,(H,45,58)(H,47,48)(H,49,53)(H,50,52,59)
InChIKeyJYGMPYIEBQHOIK-UHFFFAOYSA-N
MW897.97 g/mol
LogP4.15
Rot. Bonds15

About N-[7-fluoro-6-[4-[[3-[3-fluoro-4-[[8-propan-2-yloxy-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]amino]phenyl]sulfinylphenyl]-dihydroxymethyl]-3,3-dimethylpiperazin-1-yl]-1-methylindazol-3-yl]-3-formamidopropanamide

N-[7-fluoro-6-[4-[[3-[3-fluoro-4-[[8-propan-2-yloxy-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]amino]phenyl]sulfinylphenyl]-dihydroxymethyl]-3,3-dimethylpiperazin-1-yl]-1-methylindazol-3-yl]-3-formamidopropanamide (PubChem CID 178164147) has the molecular formula C42H45F2N13O6S and a molecular weight of 897.97 g/mol. Its IUPAC name is N-[7-fluoro-6-[4-[[3-[3-fluoro-4-[[8-propan-2-yloxy-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]amino]phenyl]sulfinylphenyl]-dihydroxymethyl]-3,3-dimethylpiperazin-1-yl]-1-methylindazol-3-yl]-3-formamidopropanamide.

Molecular Properties

Compound NameN-[7-fluoro-6-[4-[[3-[3-fluoro-4-[[8-propan-2-yloxy-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]amino]phenyl]sulfinylphenyl]-dihydroxymethyl]-3,3-dimethylpiperazin-1-yl]-1-methylindazol-3-yl]-3-formamidopropanamide
PubChem CID178164147
Molecular FormulaC42H45F2N13O6S
Molecular Weight897.97 g/mol
Exact Mass897.33
IUPAC NameN-[7-fluoro-6-[4-[[3-[3-fluoro-4-[[8-propan-2-yloxy-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]amino]phenyl]sulfinylphenyl]-dihydroxymethyl]-3,3-dimethylpiperazin-1-yl]-1-methylindazol-3-yl]-3-formamidopropanamide
SMILESCC(C)Oc1c(-c2cn[nH]c2)ncn2nc(Nc3ccc(S(=O)c4cccc(C(O)(O)N5CCN(c6ccc7c(NC(=O)CCNC=O)nn(C)c7c6F)CC5(C)C)c4)cc3F)nc12
InChIInChI=1S/C42H45F2N13O6S/c1-24(2)63-37-35(25-19-47-48-20-25)46-22-56-39(37)51-40(53-56)49-31-11-9-28(18-30(31)43)64(62)27-8-6-7-26(17-27)42(60,61)57-16-15-55(21-41(57,3)4)32-12-10-29-36(34(32)44)54(5)52-38(29)50-33(59)13-14-45-23-58/h6-12,17-20,22-24,60-61H,13-16,21H2,1-5H3,(H,45,58)(H,47,48)(H,49,53)(H,50,52,59)
InChIKeyJYGMPYIEBQHOIK-UHFFFAOYSA-N
XLogP4.15
TPSA233.05 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500897.97
LogP ≤ 54.15
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[7-fluoro-6-[4-[[3-[3-fluoro-4-[[8-propan-2-yloxy-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]amino]phenyl]sulfinylphenyl]-dihydroxymethyl]-3,3-dimethylpiperazin-1-yl]-1-methylindazol-3-yl]-3-formamidopropanamide?
The IUPAC name of N-[7-fluoro-6-[4-[[3-[3-fluoro-4-[[8-propan-2-yloxy-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]amino]phenyl]sulfinylphenyl]-dihydroxymethyl]-3,3-dimethylpiperazin-1-yl]-1-methylindazol-3-yl]-3-formamidopropanamide (CID 178164147) is N-[7-fluoro-6-[4-[[3-[3-fluoro-4-[[8-propan-2-yloxy-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]amino]phenyl]sulfinylphenyl]-dihydroxymethyl]-3,3-dimethylpiperazin-1-yl]-1-methylindazol-3-yl]-3-formamidopropanamide.
What is the SMILES notation for N-[7-fluoro-6-[4-[[3-[3-fluoro-4-[[8-propan-2-yloxy-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]amino]phenyl]sulfinylphenyl]-dihydroxymethyl]-3,3-dimethylpiperazin-1-yl]-1-methylindazol-3-yl]-3-formamidopropanamide?
The canonical SMILES for N-[7-fluoro-6-[4-[[3-[3-fluoro-4-[[8-propan-2-yloxy-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]amino]phenyl]sulfinylphenyl]-dihydroxymethyl]-3,3-dimethylpiperazin-1-yl]-1-methylindazol-3-yl]-3-formamidopropanamide is CC(C)Oc1c(-c2cn[nH]c2)ncn2nc(Nc3ccc(S(=O)c4cccc(C(O)(O)N5CCN(c6ccc7c(NC(=O)CCNC=O)nn(C)c7c6F)CC5(C)C)c4)cc3F)nc12.
What is the InChIKey of N-[7-fluoro-6-[4-[[3-[3-fluoro-4-[[8-propan-2-yloxy-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]amino]phenyl]sulfinylphenyl]-dihydroxymethyl]-3,3-dimethylpiperazin-1-yl]-1-methylindazol-3-yl]-3-formamidopropanamide?
The InChIKey is JYGMPYIEBQHOIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H45F2N13O6S/c1-24(2)63-37-35(25-19-47-48-20-25)46-22-56-39(37)51-40(53-56)49-31-11-9-28(18-30(31)43)64(62)27-8-6-7-26(17-27)42(60,61)57-16-15-55(21-41(57,3)4)32-12-10-29-36(34(32)44)54(5)52-38(29)50-33(59)13-14-45-23-58/h6-12,17-20,22-24,60-61H,13-16,21H2,1-5H3,(H,45,58)(H,47,48)(H,49,53)(H,50,52,59).
What are the key properties of N-[7-fluoro-6-[4-[[3-[3-fluoro-4-[[8-propan-2-yloxy-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]amino]phenyl]sulfinylphenyl]-dihydroxymethyl]-3,3-dimethylpiperazin-1-yl]-1-methylindazol-3-yl]-3-formamidopropanamide?
N-[7-fluoro-6-[4-[[3-[3-fluoro-4-[[8-propan-2-yloxy-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]amino]phenyl]sulfinylphenyl]-dihydroxymethyl]-3,3-dimethylpiperazin-1-yl]-1-methylindazol-3-yl]-3-formamidopropanamide has a molecular weight of 897.97 g/mol, XLogP of 4.15, 15 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-fluoro-6-[4-[[3-[3-fluoro-4-[[8-propan-2-yloxy-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]amino]phenyl]sulfinylphenyl]-dihydroxymethyl]-3,3-dimethylpiperazin-1-yl]-1-methylindazol-3-yl]-3-formamidopropanamide is sourced from PubChem (CID 178164147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).