[[3-[2-(difluoromethoxy)-5-(1,3-difluoropropan-2-ylsulfanyl)phenyl]-1-[2-[4-[(4-methoxycarbonylpiperazin-1-yl)methyl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]amino]-oxo-pyrazolo[1,5-a]pyrimidin-3-ylazanium

C33H39F4N10O5S+ — CID 162705719

IUPAC[[3-[2-(difluoromethoxy)-5-(1,3-difluoropropan-2-ylsulfanyl)phenyl]-1-[2-[4-[(4-methoxycarbonylpiperazin-1-yl)methyl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]amino]-oxo-pyrazolo[1,5-a]pyrimidin-3-ylazanium
SMILESCOC(=O)N1CCN(CC2CCN(C(=O)Cn3cc(N[N+](=O)c4cnn5cccnc45)c(-c4cc(SC(CF)CF)ccc4OC(F)F)n3)CC2)CC1
InChIInChI=1S/C33H39F4N10O5S/c1-51-33(49)44-13-11-42(12-14-44)19-22-5-9-43(10-6-22)29(48)21-45-20-26(40-47(50)27-18-39-46-8-2-7-38-31(27)46)30(41-45)25-15-23(53-24(16-34)17-35)3-4-28(25)52-32(36)37/h2-4,7-8,15,18,20,22,24,32H,5-6,9-14,16-17,19,21H2,1H3,(H,40,50)/q+1
InChIKeyHONNQVPOBTUEPI-UHFFFAOYSA-N
MW763.80 g/mol
LogP4.65
Rot. Bonds14

About [[3-[2-(difluoromethoxy)-5-(1,3-difluoropropan-2-ylsulfanyl)phenyl]-1-[2-[4-[(4-methoxycarbonylpiperazin-1-yl)methyl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]amino]-oxo-pyrazolo[1,5-a]pyrimidin-3-ylazanium

[[3-[2-(difluoromethoxy)-5-(1,3-difluoropropan-2-ylsulfanyl)phenyl]-1-[2-[4-[(4-methoxycarbonylpiperazin-1-yl)methyl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]amino]-oxo-pyrazolo[1,5-a]pyrimidin-3-ylazanium (PubChem CID 162705719) has the molecular formula C33H39F4N10O5S+ and a molecular weight of 763.80 g/mol. Its IUPAC name is [[3-[2-(difluoromethoxy)-5-(1,3-difluoropropan-2-ylsulfanyl)phenyl]-1-[2-[4-[(4-methoxycarbonylpiperazin-1-yl)methyl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]amino]-oxo-pyrazolo[1,5-a]pyrimidin-3-ylazanium.

Molecular Properties

Compound Name[[3-[2-(difluoromethoxy)-5-(1,3-difluoropropan-2-ylsulfanyl)phenyl]-1-[2-[4-[(4-methoxycarbonylpiperazin-1-yl)methyl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]amino]-oxo-pyrazolo[1,5-a]pyrimidin-3-ylazanium
PubChem CID162705719
Molecular FormulaC33H39F4N10O5S+
Molecular Weight763.80 g/mol
Exact Mass763.28
IUPAC Name[[3-[2-(difluoromethoxy)-5-(1,3-difluoropropan-2-ylsulfanyl)phenyl]-1-[2-[4-[(4-methoxycarbonylpiperazin-1-yl)methyl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]amino]-oxo-pyrazolo[1,5-a]pyrimidin-3-ylazanium
SMILESCOC(=O)N1CCN(CC2CCN(C(=O)Cn3cc(N[N+](=O)c4cnn5cccnc45)c(-c4cc(SC(CF)CF)ccc4OC(F)F)n3)CC2)CC1
InChIInChI=1S/C33H39F4N10O5S/c1-51-33(49)44-13-11-42(12-14-44)19-22-5-9-43(10-6-22)29(48)21-45-20-26(40-47(50)27-18-39-46-8-2-7-38-31(27)46)30(41-45)25-15-23(53-24(16-34)17-35)3-4-28(25)52-32(36)37/h2-4,7-8,15,18,20,22,24,32H,5-6,9-14,16-17,19,21H2,1H3,(H,40,50)/q+1
InChIKeyHONNQVPOBTUEPI-UHFFFAOYSA-N
XLogP4.65
TPSA142.44 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.80
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[3-[2-(difluoromethoxy)-5-(1,3-difluoropropan-2-ylsulfanyl)phenyl]-1-[2-[4-[(4-methoxycarbonylpiperazin-1-yl)methyl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]amino]-oxo-pyrazolo[1,5-a]pyrimidin-3-ylazanium?
The IUPAC name of [[3-[2-(difluoromethoxy)-5-(1,3-difluoropropan-2-ylsulfanyl)phenyl]-1-[2-[4-[(4-methoxycarbonylpiperazin-1-yl)methyl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]amino]-oxo-pyrazolo[1,5-a]pyrimidin-3-ylazanium (CID 162705719) is [[3-[2-(difluoromethoxy)-5-(1,3-difluoropropan-2-ylsulfanyl)phenyl]-1-[2-[4-[(4-methoxycarbonylpiperazin-1-yl)methyl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]amino]-oxo-pyrazolo[1,5-a]pyrimidin-3-ylazanium.
What is the SMILES notation for [[3-[2-(difluoromethoxy)-5-(1,3-difluoropropan-2-ylsulfanyl)phenyl]-1-[2-[4-[(4-methoxycarbonylpiperazin-1-yl)methyl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]amino]-oxo-pyrazolo[1,5-a]pyrimidin-3-ylazanium?
The canonical SMILES for [[3-[2-(difluoromethoxy)-5-(1,3-difluoropropan-2-ylsulfanyl)phenyl]-1-[2-[4-[(4-methoxycarbonylpiperazin-1-yl)methyl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]amino]-oxo-pyrazolo[1,5-a]pyrimidin-3-ylazanium is COC(=O)N1CCN(CC2CCN(C(=O)Cn3cc(N[N+](=O)c4cnn5cccnc45)c(-c4cc(SC(CF)CF)ccc4OC(F)F)n3)CC2)CC1.
What is the InChIKey of [[3-[2-(difluoromethoxy)-5-(1,3-difluoropropan-2-ylsulfanyl)phenyl]-1-[2-[4-[(4-methoxycarbonylpiperazin-1-yl)methyl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]amino]-oxo-pyrazolo[1,5-a]pyrimidin-3-ylazanium?
The InChIKey is HONNQVPOBTUEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39F4N10O5S/c1-51-33(49)44-13-11-42(12-14-44)19-22-5-9-43(10-6-22)29(48)21-45-20-26(40-47(50)27-18-39-46-8-2-7-38-31(27)46)30(41-45)25-15-23(53-24(16-34)17-35)3-4-28(25)52-32(36)37/h2-4,7-8,15,18,20,22,24,32H,5-6,9-14,16-17,19,21H2,1H3,(H,40,50)/q+1.
What are the key properties of [[3-[2-(difluoromethoxy)-5-(1,3-difluoropropan-2-ylsulfanyl)phenyl]-1-[2-[4-[(4-methoxycarbonylpiperazin-1-yl)methyl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]amino]-oxo-pyrazolo[1,5-a]pyrimidin-3-ylazanium?
[[3-[2-(difluoromethoxy)-5-(1,3-difluoropropan-2-ylsulfanyl)phenyl]-1-[2-[4-[(4-methoxycarbonylpiperazin-1-yl)methyl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]amino]-oxo-pyrazolo[1,5-a]pyrimidin-3-ylazanium has a molecular weight of 763.80 g/mol, XLogP of 4.65, 14 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-[2-(difluoromethoxy)-5-(1,3-difluoropropan-2-ylsulfanyl)phenyl]-1-[2-[4-[(4-methoxycarbonylpiperazin-1-yl)methyl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]amino]-oxo-pyrazolo[1,5-a]pyrimidin-3-ylazanium is sourced from PubChem (CID 162705719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).