6-[1-[2-[[3-[[1-(cyclopropylmethyl)-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indazole-3-carbonyl]amino]benzoyl]amino]propyl]pyrazol-4-yl]-N-[(3-methoxyphenyl)methyl]-1-propylindazole-3-carboxamide

C50H48N12O4 — CID 123335927

IUPAC6-[1-[2-[[3-[[1-(cyclopropylmethyl)-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indazole-3-carbonyl]amino]benzoyl]amino]propyl]pyrazol-4-yl]-N-[(3-methoxyphenyl)methyl]-1-propylindazole-3-carboxamide
SMILESCCCn1nc(C(=O)NCc2cccc(OC)c2)c2ccc(-c3cnn(CC(C)NC(=O)c4cccc(NC(=O)c5nn(CC6CC6)c6cc(-c7ncnc8[nH]ccc78)ccc56)c4)c3)cc21
InChIInChI=1S/C50H48N12O4/c1-4-19-61-42-22-33(13-15-39(42)45(58-61)49(64)52-24-32-7-5-10-38(20-32)66-3)36-25-55-60(28-36)26-30(2)56-48(63)35-8-6-9-37(21-35)57-50(65)46-40-16-14-34(23-43(40)62(59-46)27-31-11-12-31)44-41-17-18-51-47(41)54-29-53-44/h5-10,13-18,20-23,25,28-31H,4,11-12,19,24,26-27H2,1-3H3,(H,52,64)(H,56,63)(H,57,65)(H,51,53,54)
InChIKeyBGJMGKSEEYWHBW-UHFFFAOYSA-N
MW881.01 g/mol
LogP8.02
Rot. Bonds16

About 6-[1-[2-[[3-[[1-(cyclopropylmethyl)-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indazole-3-carbonyl]amino]benzoyl]amino]propyl]pyrazol-4-yl]-N-[(3-methoxyphenyl)methyl]-1-propylindazole-3-carboxamide

6-[1-[2-[[3-[[1-(cyclopropylmethyl)-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indazole-3-carbonyl]amino]benzoyl]amino]propyl]pyrazol-4-yl]-N-[(3-methoxyphenyl)methyl]-1-propylindazole-3-carboxamide (PubChem CID 123335927) has the molecular formula C50H48N12O4 and a molecular weight of 881.01 g/mol. Its IUPAC name is 6-[1-[2-[[3-[[1-(cyclopropylmethyl)-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indazole-3-carbonyl]amino]benzoyl]amino]propyl]pyrazol-4-yl]-N-[(3-methoxyphenyl)methyl]-1-propylindazole-3-carboxamide.

Molecular Properties

Compound Name6-[1-[2-[[3-[[1-(cyclopropylmethyl)-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indazole-3-carbonyl]amino]benzoyl]amino]propyl]pyrazol-4-yl]-N-[(3-methoxyphenyl)methyl]-1-propylindazole-3-carboxamide
PubChem CID123335927
Molecular FormulaC50H48N12O4
Molecular Weight881.01 g/mol
Exact Mass880.39
IUPAC Name6-[1-[2-[[3-[[1-(cyclopropylmethyl)-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indazole-3-carbonyl]amino]benzoyl]amino]propyl]pyrazol-4-yl]-N-[(3-methoxyphenyl)methyl]-1-propylindazole-3-carboxamide
SMILESCCCn1nc(C(=O)NCc2cccc(OC)c2)c2ccc(-c3cnn(CC(C)NC(=O)c4cccc(NC(=O)c5nn(CC6CC6)c6cc(-c7ncnc8[nH]ccc78)ccc56)c4)c3)cc21
InChIInChI=1S/C50H48N12O4/c1-4-19-61-42-22-33(13-15-39(42)45(58-61)49(64)52-24-32-7-5-10-38(20-32)66-3)36-25-55-60(28-36)26-30(2)56-48(63)35-8-6-9-37(21-35)57-50(65)46-40-16-14-34(23-43(40)62(59-46)27-31-11-12-31)44-41-17-18-51-47(41)54-29-53-44/h5-10,13-18,20-23,25,28-31H,4,11-12,19,24,26-27H2,1-3H3,(H,52,64)(H,56,63)(H,57,65)(H,51,53,54)
InChIKeyBGJMGKSEEYWHBW-UHFFFAOYSA-N
XLogP8.02
TPSA191.56 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500881.01
LogP ≤ 58.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 6-[1-[2-[[3-[[1-(cyclopropylmethyl)-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indazole-3-carbonyl]amino]benzoyl]amino]propyl]pyrazol-4-yl]-N-[(3-methoxyphenyl)methyl]-1-propylindazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[1-[2-[[3-[[1-(cyclopropylmethyl)-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indazole-3-carbonyl]amino]benzoyl]amino]propyl]pyrazol-4-yl]-N-[(3-methoxyphenyl)methyl]-1-propylindazole-3-carboxamide?
The IUPAC name of 6-[1-[2-[[3-[[1-(cyclopropylmethyl)-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indazole-3-carbonyl]amino]benzoyl]amino]propyl]pyrazol-4-yl]-N-[(3-methoxyphenyl)methyl]-1-propylindazole-3-carboxamide (CID 123335927) is 6-[1-[2-[[3-[[1-(cyclopropylmethyl)-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indazole-3-carbonyl]amino]benzoyl]amino]propyl]pyrazol-4-yl]-N-[(3-methoxyphenyl)methyl]-1-propylindazole-3-carboxamide.
What is the SMILES notation for 6-[1-[2-[[3-[[1-(cyclopropylmethyl)-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indazole-3-carbonyl]amino]benzoyl]amino]propyl]pyrazol-4-yl]-N-[(3-methoxyphenyl)methyl]-1-propylindazole-3-carboxamide?
The canonical SMILES for 6-[1-[2-[[3-[[1-(cyclopropylmethyl)-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indazole-3-carbonyl]amino]benzoyl]amino]propyl]pyrazol-4-yl]-N-[(3-methoxyphenyl)methyl]-1-propylindazole-3-carboxamide is CCCn1nc(C(=O)NCc2cccc(OC)c2)c2ccc(-c3cnn(CC(C)NC(=O)c4cccc(NC(=O)c5nn(CC6CC6)c6cc(-c7ncnc8[nH]ccc78)ccc56)c4)c3)cc21.
What is the InChIKey of 6-[1-[2-[[3-[[1-(cyclopropylmethyl)-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indazole-3-carbonyl]amino]benzoyl]amino]propyl]pyrazol-4-yl]-N-[(3-methoxyphenyl)methyl]-1-propylindazole-3-carboxamide?
The InChIKey is BGJMGKSEEYWHBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H48N12O4/c1-4-19-61-42-22-33(13-15-39(42)45(58-61)49(64)52-24-32-7-5-10-38(20-32)66-3)36-25-55-60(28-36)26-30(2)56-48(63)35-8-6-9-37(21-35)57-50(65)46-40-16-14-34(23-43(40)62(59-46)27-31-11-12-31)44-41-17-18-51-47(41)54-29-53-44/h5-10,13-18,20-23,25,28-31H,4,11-12,19,24,26-27H2,1-3H3,(H,52,64)(H,56,63)(H,57,65)(H,51,53,54).
What are the key properties of 6-[1-[2-[[3-[[1-(cyclopropylmethyl)-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indazole-3-carbonyl]amino]benzoyl]amino]propyl]pyrazol-4-yl]-N-[(3-methoxyphenyl)methyl]-1-propylindazole-3-carboxamide?
6-[1-[2-[[3-[[1-(cyclopropylmethyl)-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indazole-3-carbonyl]amino]benzoyl]amino]propyl]pyrazol-4-yl]-N-[(3-methoxyphenyl)methyl]-1-propylindazole-3-carboxamide has a molecular weight of 881.01 g/mol, XLogP of 8.02, 16 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[2-[[3-[[1-(cyclopropylmethyl)-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indazole-3-carbonyl]amino]benzoyl]amino]propyl]pyrazol-4-yl]-N-[(3-methoxyphenyl)methyl]-1-propylindazole-3-carboxamide is sourced from PubChem (CID 123335927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).