2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[6-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]acetyl]piperazin-1-yl]-3-pyridinyl]-4-fluoroindazol-2-yl]-N-(1,3-thiazol-2-yl)acetamide

C46H47FN14O4S — CID 156505508

IUPAC2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[6-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]acetyl]piperazin-1-yl]-3-pyridinyl]-4-fluoroindazol-2-yl]-N-(1,3-thiazol-2-yl)acetamide
SMILESCn1nc(N2CCC(=O)NC2=O)c2ccc(C3CCN(CC(=O)N4CCN(c5ccc(-c6cc(F)c7cn(C(C(=O)Nc8nccs8)c8ncn9c8CCC9)nc7c6)cn5)CC4)CC3)cc21
InChIInChI=1S/C46H47FN14O4S/c1-55-37-23-29(4-6-32(37)43(54-55)60-15-10-39(62)51-46(60)65)28-8-13-56(14-9-28)26-40(63)58-18-16-57(17-19-58)38-7-5-30(24-49-38)31-21-34(47)33-25-61(53-35(33)22-31)42(44(64)52-45-48-11-20-66-45)41-36-3-2-12-59(36)27-50-41/h4-7,11,20-25,27-28,42H,2-3,8-10,12-19,26H2,1H3,(H,48,52,64)(H,51,62,65)
InChIKeyPVJVLKHNZMWLPY-UHFFFAOYSA-N
MW911.04 g/mol
LogP4.93
Rot. Bonds10

About 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[6-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]acetyl]piperazin-1-yl]-3-pyridinyl]-4-fluoroindazol-2-yl]-N-(1,3-thiazol-2-yl)acetamide

2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[6-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]acetyl]piperazin-1-yl]-3-pyridinyl]-4-fluoroindazol-2-yl]-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 156505508) has the molecular formula C46H47FN14O4S and a molecular weight of 911.04 g/mol. Its IUPAC name is 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[6-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]acetyl]piperazin-1-yl]-3-pyridinyl]-4-fluoroindazol-2-yl]-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[6-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]acetyl]piperazin-1-yl]-3-pyridinyl]-4-fluoroindazol-2-yl]-N-(1,3-thiazol-2-yl)acetamide
PubChem CID156505508
Molecular FormulaC46H47FN14O4S
Molecular Weight911.04 g/mol
Exact Mass910.36
IUPAC Name2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[6-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]acetyl]piperazin-1-yl]-3-pyridinyl]-4-fluoroindazol-2-yl]-N-(1,3-thiazol-2-yl)acetamide
SMILESCn1nc(N2CCC(=O)NC2=O)c2ccc(C3CCN(CC(=O)N4CCN(c5ccc(-c6cc(F)c7cn(C(C(=O)Nc8nccs8)c8ncn9c8CCC9)nc7c6)cn5)CC4)CC3)cc21
InChIInChI=1S/C46H47FN14O4S/c1-55-37-23-29(4-6-32(37)43(54-55)60-15-10-39(62)51-46(60)65)28-8-13-56(14-9-28)26-40(63)58-18-16-57(17-19-58)38-7-5-30(24-49-38)31-21-34(47)33-25-61(53-35(33)22-31)42(44(64)52-45-48-11-20-66-45)41-36-3-2-12-59(36)27-50-41/h4-7,11,20-25,27-28,42H,2-3,8-10,12-19,26H2,1H3,(H,48,52,64)(H,51,62,65)
InChIKeyPVJVLKHNZMWLPY-UHFFFAOYSA-N
XLogP4.93
TPSA184.54 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500911.04
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Analyze 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[6-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]acetyl]piperazin-1-yl]-3-pyridinyl]-4-fluoroindazol-2-yl]-N-(1,3-thiazol-2-yl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[6-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]acetyl]piperazin-1-yl]-3-pyridinyl]-4-fluoroindazol-2-yl]-N-(1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[6-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]acetyl]piperazin-1-yl]-3-pyridinyl]-4-fluoroindazol-2-yl]-N-(1,3-thiazol-2-yl)acetamide (CID 156505508) is 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[6-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]acetyl]piperazin-1-yl]-3-pyridinyl]-4-fluoroindazol-2-yl]-N-(1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[6-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]acetyl]piperazin-1-yl]-3-pyridinyl]-4-fluoroindazol-2-yl]-N-(1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[6-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]acetyl]piperazin-1-yl]-3-pyridinyl]-4-fluoroindazol-2-yl]-N-(1,3-thiazol-2-yl)acetamide is Cn1nc(N2CCC(=O)NC2=O)c2ccc(C3CCN(CC(=O)N4CCN(c5ccc(-c6cc(F)c7cn(C(C(=O)Nc8nccs8)c8ncn9c8CCC9)nc7c6)cn5)CC4)CC3)cc21.
What is the InChIKey of 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[6-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]acetyl]piperazin-1-yl]-3-pyridinyl]-4-fluoroindazol-2-yl]-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is PVJVLKHNZMWLPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H47FN14O4S/c1-55-37-23-29(4-6-32(37)43(54-55)60-15-10-39(62)51-46(60)65)28-8-13-56(14-9-28)26-40(63)58-18-16-57(17-19-58)38-7-5-30(24-49-38)31-21-34(47)33-25-61(53-35(33)22-31)42(44(64)52-45-48-11-20-66-45)41-36-3-2-12-59(36)27-50-41/h4-7,11,20-25,27-28,42H,2-3,8-10,12-19,26H2,1H3,(H,48,52,64)(H,51,62,65).
What are the key properties of 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[6-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]acetyl]piperazin-1-yl]-3-pyridinyl]-4-fluoroindazol-2-yl]-N-(1,3-thiazol-2-yl)acetamide?
2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[6-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]acetyl]piperazin-1-yl]-3-pyridinyl]-4-fluoroindazol-2-yl]-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 911.04 g/mol, XLogP of 4.93, 10 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[6-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]acetyl]piperazin-1-yl]-3-pyridinyl]-4-fluoroindazol-2-yl]-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 156505508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).