2-[5-fluoro-2-[4-[(3S)-3-[[7-[(9-prop-2-enoyl-3,9-diazaspiro[5.5]undecan-3-yl)sulfonyl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxyphenyl]-N,N-di(propan-2-yl)benzamide

C47H63FN8O5S — CID 175831477

IUPAC2-[5-fluoro-2-[4-[(3S)-3-[[7-[(9-prop-2-enoyl-3,9-diazaspiro[5.5]undecan-3-yl)sulfonyl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxyphenyl]-N,N-di(propan-2-yl)benzamide
SMILESC=CC(=O)N1CCC2(CC1)CCN(S(=O)(=O)N1CCC3(CC1)CN(C[C@@H]1CCN(c4ncncc4Oc4ccc(F)cc4-c4ccccc4C(=O)N(C(C)C)C(C)C)C1)C3)CC2
InChIInChI=1S/C47H63FN8O5S/c1-6-43(57)52-21-14-46(15-22-52)16-23-54(24-17-46)62(59,60)55-25-18-47(19-26-55)31-51(32-47)29-36-13-20-53(30-36)44-42(28-49-33-50-44)61-41-12-11-37(48)27-40(41)38-9-7-8-10-39(38)45(58)56(34(2)3)35(4)5/h6-12,27-28,33-36H,1,13-26,29-32H2,2-5H3/t36-/m0/s1
InChIKeyAHQDWNADGGRQRK-BHVANESWSA-N
MW871.14 g/mol
LogP6.69
Rot. Bonds12

About 2-[5-fluoro-2-[4-[(3S)-3-[[7-[(9-prop-2-enoyl-3,9-diazaspiro[5.5]undecan-3-yl)sulfonyl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxyphenyl]-N,N-di(propan-2-yl)benzamide

2-[5-fluoro-2-[4-[(3S)-3-[[7-[(9-prop-2-enoyl-3,9-diazaspiro[5.5]undecan-3-yl)sulfonyl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxyphenyl]-N,N-di(propan-2-yl)benzamide (PubChem CID 175831477) has the molecular formula C47H63FN8O5S and a molecular weight of 871.14 g/mol. Its IUPAC name is 2-[5-fluoro-2-[4-[(3S)-3-[[7-[(9-prop-2-enoyl-3,9-diazaspiro[5.5]undecan-3-yl)sulfonyl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxyphenyl]-N,N-di(propan-2-yl)benzamide.

Molecular Properties

Compound Name2-[5-fluoro-2-[4-[(3S)-3-[[7-[(9-prop-2-enoyl-3,9-diazaspiro[5.5]undecan-3-yl)sulfonyl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxyphenyl]-N,N-di(propan-2-yl)benzamide
PubChem CID175831477
Molecular FormulaC47H63FN8O5S
Molecular Weight871.14 g/mol
Exact Mass870.46
IUPAC Name2-[5-fluoro-2-[4-[(3S)-3-[[7-[(9-prop-2-enoyl-3,9-diazaspiro[5.5]undecan-3-yl)sulfonyl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxyphenyl]-N,N-di(propan-2-yl)benzamide
SMILESC=CC(=O)N1CCC2(CC1)CCN(S(=O)(=O)N1CCC3(CC1)CN(C[C@@H]1CCN(c4ncncc4Oc4ccc(F)cc4-c4ccccc4C(=O)N(C(C)C)C(C)C)C1)C3)CC2
InChIInChI=1S/C47H63FN8O5S/c1-6-43(57)52-21-14-46(15-22-52)16-23-54(24-17-46)62(59,60)55-25-18-47(19-26-55)31-51(32-47)29-36-13-20-53(30-36)44-42(28-49-33-50-44)61-41-12-11-37(48)27-40(41)38-9-7-8-10-39(38)45(58)56(34(2)3)35(4)5/h6-12,27-28,33-36H,1,13-26,29-32H2,2-5H3/t36-/m0/s1
InChIKeyAHQDWNADGGRQRK-BHVANESWSA-N
XLogP6.69
TPSA122.73 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500871.14
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[5-fluoro-2-[4-[(3S)-3-[[7-[(9-prop-2-enoyl-3,9-diazaspiro[5.5]undecan-3-yl)sulfonyl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxyphenyl]-N,N-di(propan-2-yl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-2-[4-[(3S)-3-[[7-[(9-prop-2-enoyl-3,9-diazaspiro[5.5]undecan-3-yl)sulfonyl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxyphenyl]-N,N-di(propan-2-yl)benzamide?
The IUPAC name of 2-[5-fluoro-2-[4-[(3S)-3-[[7-[(9-prop-2-enoyl-3,9-diazaspiro[5.5]undecan-3-yl)sulfonyl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxyphenyl]-N,N-di(propan-2-yl)benzamide (CID 175831477) is 2-[5-fluoro-2-[4-[(3S)-3-[[7-[(9-prop-2-enoyl-3,9-diazaspiro[5.5]undecan-3-yl)sulfonyl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxyphenyl]-N,N-di(propan-2-yl)benzamide.
What is the SMILES notation for 2-[5-fluoro-2-[4-[(3S)-3-[[7-[(9-prop-2-enoyl-3,9-diazaspiro[5.5]undecan-3-yl)sulfonyl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxyphenyl]-N,N-di(propan-2-yl)benzamide?
The canonical SMILES for 2-[5-fluoro-2-[4-[(3S)-3-[[7-[(9-prop-2-enoyl-3,9-diazaspiro[5.5]undecan-3-yl)sulfonyl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxyphenyl]-N,N-di(propan-2-yl)benzamide is C=CC(=O)N1CCC2(CC1)CCN(S(=O)(=O)N1CCC3(CC1)CN(C[C@@H]1CCN(c4ncncc4Oc4ccc(F)cc4-c4ccccc4C(=O)N(C(C)C)C(C)C)C1)C3)CC2.
What is the InChIKey of 2-[5-fluoro-2-[4-[(3S)-3-[[7-[(9-prop-2-enoyl-3,9-diazaspiro[5.5]undecan-3-yl)sulfonyl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxyphenyl]-N,N-di(propan-2-yl)benzamide?
The InChIKey is AHQDWNADGGRQRK-BHVANESWSA-N. The full InChI is InChI=1S/C47H63FN8O5S/c1-6-43(57)52-21-14-46(15-22-52)16-23-54(24-17-46)62(59,60)55-25-18-47(19-26-55)31-51(32-47)29-36-13-20-53(30-36)44-42(28-49-33-50-44)61-41-12-11-37(48)27-40(41)38-9-7-8-10-39(38)45(58)56(34(2)3)35(4)5/h6-12,27-28,33-36H,1,13-26,29-32H2,2-5H3/t36-/m0/s1.
What are the key properties of 2-[5-fluoro-2-[4-[(3S)-3-[[7-[(9-prop-2-enoyl-3,9-diazaspiro[5.5]undecan-3-yl)sulfonyl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxyphenyl]-N,N-di(propan-2-yl)benzamide?
2-[5-fluoro-2-[4-[(3S)-3-[[7-[(9-prop-2-enoyl-3,9-diazaspiro[5.5]undecan-3-yl)sulfonyl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxyphenyl]-N,N-di(propan-2-yl)benzamide has a molecular weight of 871.14 g/mol, XLogP of 6.69, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-2-[4-[(3S)-3-[[7-[(9-prop-2-enoyl-3,9-diazaspiro[5.5]undecan-3-yl)sulfonyl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxyphenyl]-N,N-di(propan-2-yl)benzamide is sourced from PubChem (CID 175831477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).