(4-acetamidophenyl)methyl 4-[6-fluoro-3-propan-2-yl-7-[3-[[4-(prop-2-enoylamino)benzoyl]amino]anilino]pyrazolo[1,5-a]pyrimidin-5-yl]sulfanylpiperidine-1-carboxylate

C40H41FN8O5S — CID 177358833

IUPAC(4-acetamidophenyl)methyl 4-[6-fluoro-3-propan-2-yl-7-[3-[[4-(prop-2-enoylamino)benzoyl]amino]anilino]pyrazolo[1,5-a]pyrimidin-5-yl]sulfanylpiperidine-1-carboxylate
SMILESC=CC(=O)Nc1ccc(C(=O)Nc2cccc(Nc3c(F)c(SC4CCN(C(=O)OCc5ccc(NC(C)=O)cc5)CC4)nc4c(C(C)C)cnn34)c2)cc1
InChIInChI=1S/C40H41FN8O5S/c1-5-34(51)44-29-15-11-27(12-16-29)38(52)46-31-8-6-7-30(21-31)45-37-35(41)39(47-36-33(24(2)3)22-42-49(36)37)55-32-17-19-48(20-18-32)40(53)54-23-26-9-13-28(14-10-26)43-25(4)50/h5-16,21-22,24,32,45H,1,17-20,23H2,2-4H3,(H,43,50)(H,44,51)(H,46,52)
InChIKeyPKZXKEIXDPKBMU-UHFFFAOYSA-N
MW764.88 g/mol
LogP7.96
Rot. Bonds12

About (4-acetamidophenyl)methyl 4-[6-fluoro-3-propan-2-yl-7-[3-[[4-(prop-2-enoylamino)benzoyl]amino]anilino]pyrazolo[1,5-a]pyrimidin-5-yl]sulfanylpiperidine-1-carboxylate

(4-acetamidophenyl)methyl 4-[6-fluoro-3-propan-2-yl-7-[3-[[4-(prop-2-enoylamino)benzoyl]amino]anilino]pyrazolo[1,5-a]pyrimidin-5-yl]sulfanylpiperidine-1-carboxylate (PubChem CID 177358833) has the molecular formula C40H41FN8O5S and a molecular weight of 764.88 g/mol. Its IUPAC name is (4-acetamidophenyl)methyl 4-[6-fluoro-3-propan-2-yl-7-[3-[[4-(prop-2-enoylamino)benzoyl]amino]anilino]pyrazolo[1,5-a]pyrimidin-5-yl]sulfanylpiperidine-1-carboxylate.

Molecular Properties

Compound Name(4-acetamidophenyl)methyl 4-[6-fluoro-3-propan-2-yl-7-[3-[[4-(prop-2-enoylamino)benzoyl]amino]anilino]pyrazolo[1,5-a]pyrimidin-5-yl]sulfanylpiperidine-1-carboxylate
PubChem CID177358833
Molecular FormulaC40H41FN8O5S
Molecular Weight764.88 g/mol
Exact Mass764.29
IUPAC Name(4-acetamidophenyl)methyl 4-[6-fluoro-3-propan-2-yl-7-[3-[[4-(prop-2-enoylamino)benzoyl]amino]anilino]pyrazolo[1,5-a]pyrimidin-5-yl]sulfanylpiperidine-1-carboxylate
SMILESC=CC(=O)Nc1ccc(C(=O)Nc2cccc(Nc3c(F)c(SC4CCN(C(=O)OCc5ccc(NC(C)=O)cc5)CC4)nc4c(C(C)C)cnn34)c2)cc1
InChIInChI=1S/C40H41FN8O5S/c1-5-34(51)44-29-15-11-27(12-16-29)38(52)46-31-8-6-7-30(21-31)45-37-35(41)39(47-36-33(24(2)3)22-42-49(36)37)55-32-17-19-48(20-18-32)40(53)54-23-26-9-13-28(14-10-26)43-25(4)50/h5-16,21-22,24,32,45H,1,17-20,23H2,2-4H3,(H,43,50)(H,44,51)(H,46,52)
InChIKeyPKZXKEIXDPKBMU-UHFFFAOYSA-N
XLogP7.96
TPSA159.06 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.88
LogP ≤ 57.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-acetamidophenyl)methyl 4-[6-fluoro-3-propan-2-yl-7-[3-[[4-(prop-2-enoylamino)benzoyl]amino]anilino]pyrazolo[1,5-a]pyrimidin-5-yl]sulfanylpiperidine-1-carboxylate?
The IUPAC name of (4-acetamidophenyl)methyl 4-[6-fluoro-3-propan-2-yl-7-[3-[[4-(prop-2-enoylamino)benzoyl]amino]anilino]pyrazolo[1,5-a]pyrimidin-5-yl]sulfanylpiperidine-1-carboxylate (CID 177358833) is (4-acetamidophenyl)methyl 4-[6-fluoro-3-propan-2-yl-7-[3-[[4-(prop-2-enoylamino)benzoyl]amino]anilino]pyrazolo[1,5-a]pyrimidin-5-yl]sulfanylpiperidine-1-carboxylate.
What is the SMILES notation for (4-acetamidophenyl)methyl 4-[6-fluoro-3-propan-2-yl-7-[3-[[4-(prop-2-enoylamino)benzoyl]amino]anilino]pyrazolo[1,5-a]pyrimidin-5-yl]sulfanylpiperidine-1-carboxylate?
The canonical SMILES for (4-acetamidophenyl)methyl 4-[6-fluoro-3-propan-2-yl-7-[3-[[4-(prop-2-enoylamino)benzoyl]amino]anilino]pyrazolo[1,5-a]pyrimidin-5-yl]sulfanylpiperidine-1-carboxylate is C=CC(=O)Nc1ccc(C(=O)Nc2cccc(Nc3c(F)c(SC4CCN(C(=O)OCc5ccc(NC(C)=O)cc5)CC4)nc4c(C(C)C)cnn34)c2)cc1.
What is the InChIKey of (4-acetamidophenyl)methyl 4-[6-fluoro-3-propan-2-yl-7-[3-[[4-(prop-2-enoylamino)benzoyl]amino]anilino]pyrazolo[1,5-a]pyrimidin-5-yl]sulfanylpiperidine-1-carboxylate?
The InChIKey is PKZXKEIXDPKBMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H41FN8O5S/c1-5-34(51)44-29-15-11-27(12-16-29)38(52)46-31-8-6-7-30(21-31)45-37-35(41)39(47-36-33(24(2)3)22-42-49(36)37)55-32-17-19-48(20-18-32)40(53)54-23-26-9-13-28(14-10-26)43-25(4)50/h5-16,21-22,24,32,45H,1,17-20,23H2,2-4H3,(H,43,50)(H,44,51)(H,46,52).
What are the key properties of (4-acetamidophenyl)methyl 4-[6-fluoro-3-propan-2-yl-7-[3-[[4-(prop-2-enoylamino)benzoyl]amino]anilino]pyrazolo[1,5-a]pyrimidin-5-yl]sulfanylpiperidine-1-carboxylate?
(4-acetamidophenyl)methyl 4-[6-fluoro-3-propan-2-yl-7-[3-[[4-(prop-2-enoylamino)benzoyl]amino]anilino]pyrazolo[1,5-a]pyrimidin-5-yl]sulfanylpiperidine-1-carboxylate has a molecular weight of 764.88 g/mol, XLogP of 7.96, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetamidophenyl)methyl 4-[6-fluoro-3-propan-2-yl-7-[3-[[4-(prop-2-enoylamino)benzoyl]amino]anilino]pyrazolo[1,5-a]pyrimidin-5-yl]sulfanylpiperidine-1-carboxylate is sourced from PubChem (CID 177358833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).