(1R,2R,3S,5R)-2-[[2-[3-chloro-4-(4,4-difluoropiperidin-1-yl)anilino]-5-fluoropyrimidin-4-yl]amino]-N,2,6,6-tetramethylbicyclo[3.1.1]heptane-3-carboxamide

C27H34ClF3N6O — CID 66658991

IUPAC(1R,2R,3S,5R)-2-[[2-[3-chloro-4-(4,4-difluoropiperidin-1-yl)anilino]-5-fluoropyrimidin-4-yl]amino]-N,2,6,6-tetramethylbicyclo[3.1.1]heptane-3-carboxamide
SMILESCNC(=O)[C@H]1C[C@H]2C[C@H](C2(C)C)[C@@]1(C)Nc1nc(Nc2ccc(N3CCC(F)(F)CC3)c(Cl)c2)ncc1F
InChIInChI=1S/C27H34ClF3N6O/c1-25(2)15-11-17(23(38)32-4)26(3,21(25)12-15)36-22-19(29)14-33-24(35-22)34-16-5-6-20(18(28)13-16)37-9-7-27(30,31)8-10-37/h5-6,13-15,17,21H,7-12H2,1-4H3,(H,32,38)(H2,33,34,35,36)/t15-,17+,21+,26-/m0/s1
InChIKeyMATIIJWRBNMPBT-QCNKJMDGSA-N
MW551.06 g/mol
LogP5.85
Rot. Bonds6

About (1R,2R,3S,5R)-2-[[2-[3-chloro-4-(4,4-difluoropiperidin-1-yl)anilino]-5-fluoropyrimidin-4-yl]amino]-N,2,6,6-tetramethylbicyclo[3.1.1]heptane-3-carboxamide

(1R,2R,3S,5R)-2-[[2-[3-chloro-4-(4,4-difluoropiperidin-1-yl)anilino]-5-fluoropyrimidin-4-yl]amino]-N,2,6,6-tetramethylbicyclo[3.1.1]heptane-3-carboxamide (PubChem CID 66658991) has the molecular formula C27H34ClF3N6O and a molecular weight of 551.06 g/mol. Its IUPAC name is (1R,2R,3S,5R)-2-[[2-[3-chloro-4-(4,4-difluoropiperidin-1-yl)anilino]-5-fluoropyrimidin-4-yl]amino]-N,2,6,6-tetramethylbicyclo[3.1.1]heptane-3-carboxamide.

Molecular Properties

Compound Name(1R,2R,3S,5R)-2-[[2-[3-chloro-4-(4,4-difluoropiperidin-1-yl)anilino]-5-fluoropyrimidin-4-yl]amino]-N,2,6,6-tetramethylbicyclo[3.1.1]heptane-3-carboxamide
PubChem CID66658991
Molecular FormulaC27H34ClF3N6O
Molecular Weight551.06 g/mol
Exact Mass550.24
IUPAC Name(1R,2R,3S,5R)-2-[[2-[3-chloro-4-(4,4-difluoropiperidin-1-yl)anilino]-5-fluoropyrimidin-4-yl]amino]-N,2,6,6-tetramethylbicyclo[3.1.1]heptane-3-carboxamide
SMILESCNC(=O)[C@H]1C[C@H]2C[C@H](C2(C)C)[C@@]1(C)Nc1nc(Nc2ccc(N3CCC(F)(F)CC3)c(Cl)c2)ncc1F
InChIInChI=1S/C27H34ClF3N6O/c1-25(2)15-11-17(23(38)32-4)26(3,21(25)12-15)36-22-19(29)14-33-24(35-22)34-16-5-6-20(18(28)13-16)37-9-7-27(30,31)8-10-37/h5-6,13-15,17,21H,7-12H2,1-4H3,(H,32,38)(H2,33,34,35,36)/t15-,17+,21+,26-/m0/s1
InChIKeyMATIIJWRBNMPBT-QCNKJMDGSA-N
XLogP5.85
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.06
LogP ≤ 55.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze (1R,2R,3S,5R)-2-[[2-[3-chloro-4-(4,4-difluoropiperidin-1-yl)anilino]-5-fluoropyrimidin-4-yl]amino]-N,2,6,6-tetramethylbicyclo[3.1.1]heptane-3-carboxamide 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 (1R,2R,3S,5R)-2-[[2-[3-chloro-4-(4,4-difluoropiperidin-1-yl)anilino]-5-fluoropyrimidin-4-yl]amino]-N,2,6,6-tetramethylbicyclo[3.1.1]heptane-3-carboxamide?
The IUPAC name of (1R,2R,3S,5R)-2-[[2-[3-chloro-4-(4,4-difluoropiperidin-1-yl)anilino]-5-fluoropyrimidin-4-yl]amino]-N,2,6,6-tetramethylbicyclo[3.1.1]heptane-3-carboxamide (CID 66658991) is (1R,2R,3S,5R)-2-[[2-[3-chloro-4-(4,4-difluoropiperidin-1-yl)anilino]-5-fluoropyrimidin-4-yl]amino]-N,2,6,6-tetramethylbicyclo[3.1.1]heptane-3-carboxamide.
What is the SMILES notation for (1R,2R,3S,5R)-2-[[2-[3-chloro-4-(4,4-difluoropiperidin-1-yl)anilino]-5-fluoropyrimidin-4-yl]amino]-N,2,6,6-tetramethylbicyclo[3.1.1]heptane-3-carboxamide?
The canonical SMILES for (1R,2R,3S,5R)-2-[[2-[3-chloro-4-(4,4-difluoropiperidin-1-yl)anilino]-5-fluoropyrimidin-4-yl]amino]-N,2,6,6-tetramethylbicyclo[3.1.1]heptane-3-carboxamide is CNC(=O)[C@H]1C[C@H]2C[C@H](C2(C)C)[C@@]1(C)Nc1nc(Nc2ccc(N3CCC(F)(F)CC3)c(Cl)c2)ncc1F.
What is the InChIKey of (1R,2R,3S,5R)-2-[[2-[3-chloro-4-(4,4-difluoropiperidin-1-yl)anilino]-5-fluoropyrimidin-4-yl]amino]-N,2,6,6-tetramethylbicyclo[3.1.1]heptane-3-carboxamide?
The InChIKey is MATIIJWRBNMPBT-QCNKJMDGSA-N. The full InChI is InChI=1S/C27H34ClF3N6O/c1-25(2)15-11-17(23(38)32-4)26(3,21(25)12-15)36-22-19(29)14-33-24(35-22)34-16-5-6-20(18(28)13-16)37-9-7-27(30,31)8-10-37/h5-6,13-15,17,21H,7-12H2,1-4H3,(H,32,38)(H2,33,34,35,36)/t15-,17+,21+,26-/m0/s1.
What are the key properties of (1R,2R,3S,5R)-2-[[2-[3-chloro-4-(4,4-difluoropiperidin-1-yl)anilino]-5-fluoropyrimidin-4-yl]amino]-N,2,6,6-tetramethylbicyclo[3.1.1]heptane-3-carboxamide?
(1R,2R,3S,5R)-2-[[2-[3-chloro-4-(4,4-difluoropiperidin-1-yl)anilino]-5-fluoropyrimidin-4-yl]amino]-N,2,6,6-tetramethylbicyclo[3.1.1]heptane-3-carboxamide has a molecular weight of 551.06 g/mol, XLogP of 5.85, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,5R)-2-[[2-[3-chloro-4-(4,4-difluoropiperidin-1-yl)anilino]-5-fluoropyrimidin-4-yl]amino]-N,2,6,6-tetramethylbicyclo[3.1.1]heptane-3-carboxamide is sourced from PubChem (CID 66658991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).