N-[[5-[(E)-3-[3,4-bis(4-amino-2-oxopyrimidin-1-yl)-5-chlorophenyl]-4,4,4-trifluorobut-1-enyl]-3-methyl-2-pyridinyl]methyl]butanamide

C29H28ClF3N8O3 — CID 134217779

IUPACN-[[5-[(E)-3-[3,4-bis(4-amino-2-oxopyrimidin-1-yl)-5-chlorophenyl]-4,4,4-trifluorobut-1-enyl]-3-methyl-2-pyridinyl]methyl]butanamide
SMILESCCCC(=O)NCc1ncc(/C=C/C(c2cc(Cl)c(-n3ccc(N)nc3=O)c(-n3ccc(N)nc3=O)c2)C(F)(F)F)cc1C
InChIInChI=1S/C29H28ClF3N8O3/c1-3-4-25(42)37-15-21-16(2)11-17(14-36-21)5-6-19(29(31,32)33)18-12-20(30)26(41-10-8-24(35)39-28(41)44)22(13-18)40-9-7-23(34)38-27(40)43/h5-14,19H,3-4,15H2,1-2H3,(H,37,42)(H2,34,38,43)(H2,35,39,44)/b6-5+
InChIKeyRSIZKHVJQQFDLB-AATRIKPKSA-N
MW629.04 g/mol
LogP4.08
Rot. Bonds9

About N-[[5-[(E)-3-[3,4-bis(4-amino-2-oxopyrimidin-1-yl)-5-chlorophenyl]-4,4,4-trifluorobut-1-enyl]-3-methyl-2-pyridinyl]methyl]butanamide

N-[[5-[(E)-3-[3,4-bis(4-amino-2-oxopyrimidin-1-yl)-5-chlorophenyl]-4,4,4-trifluorobut-1-enyl]-3-methyl-2-pyridinyl]methyl]butanamide (PubChem CID 134217779) has the molecular formula C29H28ClF3N8O3 and a molecular weight of 629.04 g/mol. Its IUPAC name is N-[[5-[(E)-3-[3,4-bis(4-amino-2-oxopyrimidin-1-yl)-5-chlorophenyl]-4,4,4-trifluorobut-1-enyl]-3-methyl-2-pyridinyl]methyl]butanamide.

Molecular Properties

Compound NameN-[[5-[(E)-3-[3,4-bis(4-amino-2-oxopyrimidin-1-yl)-5-chlorophenyl]-4,4,4-trifluorobut-1-enyl]-3-methyl-2-pyridinyl]methyl]butanamide
PubChem CID134217779
Molecular FormulaC29H28ClF3N8O3
Molecular Weight629.04 g/mol
Exact Mass628.19
IUPAC NameN-[[5-[(E)-3-[3,4-bis(4-amino-2-oxopyrimidin-1-yl)-5-chlorophenyl]-4,4,4-trifluorobut-1-enyl]-3-methyl-2-pyridinyl]methyl]butanamide
SMILESCCCC(=O)NCc1ncc(/C=C/C(c2cc(Cl)c(-n3ccc(N)nc3=O)c(-n3ccc(N)nc3=O)c2)C(F)(F)F)cc1C
InChIInChI=1S/C29H28ClF3N8O3/c1-3-4-25(42)37-15-21-16(2)11-17(14-36-21)5-6-19(29(31,32)33)18-12-20(30)26(41-10-8-24(35)39-28(41)44)22(13-18)40-9-7-23(34)38-27(40)43/h5-14,19H,3-4,15H2,1-2H3,(H,37,42)(H2,34,38,43)(H2,35,39,44)/b6-5+
InChIKeyRSIZKHVJQQFDLB-AATRIKPKSA-N
XLogP4.08
TPSA163.81 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.04
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze N-[[5-[(E)-3-[3,4-bis(4-amino-2-oxopyrimidin-1-yl)-5-chlorophenyl]-4,4,4-trifluorobut-1-enyl]-3-methyl-2-pyridinyl]methyl]butanamide with MolForge

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Related Compounds

US11319299, Example 206
CID 164607942
N-[5-[3-chloro-4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-2-pyridinyl]prop-2-enamide
CID 171346711
N-[2-amino-5-(trifluoromethyl)phenyl]-1-(3-chloropyridin-2-yl)piperidine-4-carboxamide
CID 67400920
N-[2-amino-4-(trifluoromethyl)phenyl]-1-(3-chloropyridin-2-yl)piperidine-4-carboxamide
CID 67402322
4-[5-(acetamidomethyl)-3-chloropyridin-2-yl]-N-[3-chloro-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 68103388
4-[5-(acetamidomethyl)-3-chloropyridin-2-yl]-N-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 68103389
4-[3-chloro-5-[2-(methylamino)-2-oxoethyl]-2-pyridinyl]-N-[3-methyl-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 68103401
4-[3-chloro-5-[2-(methylamino)-2-oxoethyl]pyridin-2-yl]-N-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 68103402
4-[5-(1-amino-1-oxopropan-2-yl)-3-chloro-2-pyridinyl]-N-[3-methyl-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 68103403
4-[3-chloro-5-[2-(ethylamino)-2-oxoethyl]pyridin-2-yl]-N-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 68103405
4-[3-chloro-5-[1-(methylamino)-1-oxopropan-2-yl]pyridin-2-yl]-N-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 68103407
4-[3-chloro-5-[1-(cyclopentylamino)-1-oxopropan-2-yl]-2-pyridinyl]-N-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 68103408

Frequently Asked Questions

What is the IUPAC name of N-[[5-[(E)-3-[3,4-bis(4-amino-2-oxopyrimidin-1-yl)-5-chlorophenyl]-4,4,4-trifluorobut-1-enyl]-3-methyl-2-pyridinyl]methyl]butanamide?
The IUPAC name of N-[[5-[(E)-3-[3,4-bis(4-amino-2-oxopyrimidin-1-yl)-5-chlorophenyl]-4,4,4-trifluorobut-1-enyl]-3-methyl-2-pyridinyl]methyl]butanamide (CID 134217779) is N-[[5-[(E)-3-[3,4-bis(4-amino-2-oxopyrimidin-1-yl)-5-chlorophenyl]-4,4,4-trifluorobut-1-enyl]-3-methyl-2-pyridinyl]methyl]butanamide.
What is the SMILES notation for N-[[5-[(E)-3-[3,4-bis(4-amino-2-oxopyrimidin-1-yl)-5-chlorophenyl]-4,4,4-trifluorobut-1-enyl]-3-methyl-2-pyridinyl]methyl]butanamide?
The canonical SMILES for N-[[5-[(E)-3-[3,4-bis(4-amino-2-oxopyrimidin-1-yl)-5-chlorophenyl]-4,4,4-trifluorobut-1-enyl]-3-methyl-2-pyridinyl]methyl]butanamide is CCCC(=O)NCc1ncc(/C=C/C(c2cc(Cl)c(-n3ccc(N)nc3=O)c(-n3ccc(N)nc3=O)c2)C(F)(F)F)cc1C.
What is the InChIKey of N-[[5-[(E)-3-[3,4-bis(4-amino-2-oxopyrimidin-1-yl)-5-chlorophenyl]-4,4,4-trifluorobut-1-enyl]-3-methyl-2-pyridinyl]methyl]butanamide?
The InChIKey is RSIZKHVJQQFDLB-AATRIKPKSA-N. The full InChI is InChI=1S/C29H28ClF3N8O3/c1-3-4-25(42)37-15-21-16(2)11-17(14-36-21)5-6-19(29(31,32)33)18-12-20(30)26(41-10-8-24(35)39-28(41)44)22(13-18)40-9-7-23(34)38-27(40)43/h5-14,19H,3-4,15H2,1-2H3,(H,37,42)(H2,34,38,43)(H2,35,39,44)/b6-5+.
What are the key properties of N-[[5-[(E)-3-[3,4-bis(4-amino-2-oxopyrimidin-1-yl)-5-chlorophenyl]-4,4,4-trifluorobut-1-enyl]-3-methyl-2-pyridinyl]methyl]butanamide?
N-[[5-[(E)-3-[3,4-bis(4-amino-2-oxopyrimidin-1-yl)-5-chlorophenyl]-4,4,4-trifluorobut-1-enyl]-3-methyl-2-pyridinyl]methyl]butanamide has a molecular weight of 629.04 g/mol, XLogP of 4.08, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[(E)-3-[3,4-bis(4-amino-2-oxopyrimidin-1-yl)-5-chlorophenyl]-4,4,4-trifluorobut-1-enyl]-3-methyl-2-pyridinyl]methyl]butanamide is sourced from PubChem (CID 134217779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).