N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-[4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl-(2,2,2-trifluoroacetyl)amino]phenyl]propanamide

C43H55F3N10O4 — CID 87681620

IUPACN-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-[4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl-(2,2,2-trifluoroacetyl)amino]phenyl]propanamide
SMILESCCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)CCc1ccc(N(Cc2c(CC)nc3c(cnn3CC)c2NC2CCOCC2)C(=O)C(F)(F)F)cc1
InChIInChI=1S/C43H55F3N10O4/c1-5-35-31(38(50-28-15-19-59-20-16-28)32-24-48-55(7-3)40(32)52-35)23-47-37(57)14-11-27-9-12-30(13-10-27)54(42(58)43(44,45)46)26-34-36(6-2)53-41-33(25-49-56(41)8-4)39(34)51-29-17-21-60-22-18-29/h9-10,12-13,24-25,28-29H,5-8,11,14-23,26H2,1-4H3,(H,47,57)(H,50,52)(H,51,53)
InChIKeyWPVWSDXNYABBTO-UHFFFAOYSA-N
MW832.97 g/mol
LogP6.87
Rot. Bonds16

About N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-[4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl-(2,2,2-trifluoroacetyl)amino]phenyl]propanamide

N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-[4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl-(2,2,2-trifluoroacetyl)amino]phenyl]propanamide (PubChem CID 87681620) has the molecular formula C43H55F3N10O4 and a molecular weight of 832.97 g/mol. Its IUPAC name is N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-[4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl-(2,2,2-trifluoroacetyl)amino]phenyl]propanamide.

Molecular Properties

Compound NameN-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-[4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl-(2,2,2-trifluoroacetyl)amino]phenyl]propanamide
PubChem CID87681620
Molecular FormulaC43H55F3N10O4
Molecular Weight832.97 g/mol
Exact Mass832.44
IUPAC NameN-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-[4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl-(2,2,2-trifluoroacetyl)amino]phenyl]propanamide
SMILESCCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)CCc1ccc(N(Cc2c(CC)nc3c(cnn3CC)c2NC2CCOCC2)C(=O)C(F)(F)F)cc1
InChIInChI=1S/C43H55F3N10O4/c1-5-35-31(38(50-28-15-19-59-20-16-28)32-24-48-55(7-3)40(32)52-35)23-47-37(57)14-11-27-9-12-30(13-10-27)54(42(58)43(44,45)46)26-34-36(6-2)53-41-33(25-49-56(41)8-4)39(34)51-29-17-21-60-22-18-29/h9-10,12-13,24-25,28-29H,5-8,11,14-23,26H2,1-4H3,(H,47,57)(H,50,52)(H,51,53)
InChIKeyWPVWSDXNYABBTO-UHFFFAOYSA-N
XLogP6.87
TPSA153.35 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500832.97
LogP ≤ 56.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-[4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl-(2,2,2-trifluoroacetyl)amino]phenyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-[4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl-(2,2,2-trifluoroacetyl)amino]phenyl]propanamide?
The IUPAC name of N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-[4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl-(2,2,2-trifluoroacetyl)amino]phenyl]propanamide (CID 87681620) is N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-[4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl-(2,2,2-trifluoroacetyl)amino]phenyl]propanamide.
What is the SMILES notation for N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-[4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl-(2,2,2-trifluoroacetyl)amino]phenyl]propanamide?
The canonical SMILES for N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-[4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl-(2,2,2-trifluoroacetyl)amino]phenyl]propanamide is CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)CCc1ccc(N(Cc2c(CC)nc3c(cnn3CC)c2NC2CCOCC2)C(=O)C(F)(F)F)cc1.
What is the InChIKey of N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-[4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl-(2,2,2-trifluoroacetyl)amino]phenyl]propanamide?
The InChIKey is WPVWSDXNYABBTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H55F3N10O4/c1-5-35-31(38(50-28-15-19-59-20-16-28)32-24-48-55(7-3)40(32)52-35)23-47-37(57)14-11-27-9-12-30(13-10-27)54(42(58)43(44,45)46)26-34-36(6-2)53-41-33(25-49-56(41)8-4)39(34)51-29-17-21-60-22-18-29/h9-10,12-13,24-25,28-29H,5-8,11,14-23,26H2,1-4H3,(H,47,57)(H,50,52)(H,51,53).
What are the key properties of N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-[4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl-(2,2,2-trifluoroacetyl)amino]phenyl]propanamide?
N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-[4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl-(2,2,2-trifluoroacetyl)amino]phenyl]propanamide has a molecular weight of 832.97 g/mol, XLogP of 6.87, 16 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-[4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl-(2,2,2-trifluoroacetyl)amino]phenyl]propanamide is sourced from PubChem (CID 87681620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).