(1R,2S,21S)-23-[1-(difluoromethyl)-5-methylpyrazole-3-carbonyl]-12,13-dimethoxy-7,19,23-triazatetracyclo[19.3.1.111,15.02,19]hexacosa-11,13,15(26)-triene-6,18-dione

C31H41F2N5O5 — CID 162628152

IUPAC(1R,2S,21S)-23-[1-(difluoromethyl)-5-methylpyrazole-3-carbonyl]-12,13-dimethoxy-7,19,23-triazatetracyclo[19.3.1.111,15.02,19]hexacosa-11,13,15(26)-triene-6,18-dione
SMILESCOc1cc2cc(c1OC)CCCNC(=O)CCC[C@H]1[C@@H]3C[C@@H](CN(C(=O)c4cc(C)n(C(F)F)n4)C3)CN1C(=O)CC2
InChIInChI=1S/C31H41F2N5O5/c1-19-12-24(35-38(19)31(32)33)30(41)36-16-21-14-23(18-36)25-7-4-8-27(39)34-11-5-6-22-13-20(9-10-28(40)37(25)17-21)15-26(42-2)29(22)43-3/h12-13,15,21,23,25,31H,4-11,14,16-18H2,1-3H3,(H,34,39)/t21-,23+,25-/m0/s1
InChIKeyNYWFQHKAILRWKT-PWWKTKHKSA-N
MW601.70 g/mol
LogP3.76
Rot. Bonds4

About (1R,2S,21S)-23-[1-(difluoromethyl)-5-methylpyrazole-3-carbonyl]-12,13-dimethoxy-7,19,23-triazatetracyclo[19.3.1.111,15.02,19]hexacosa-11,13,15(26)-triene-6,18-dione

(1R,2S,21S)-23-[1-(difluoromethyl)-5-methylpyrazole-3-carbonyl]-12,13-dimethoxy-7,19,23-triazatetracyclo[19.3.1.111,15.02,19]hexacosa-11,13,15(26)-triene-6,18-dione (PubChem CID 162628152) has the molecular formula C31H41F2N5O5 and a molecular weight of 601.70 g/mol. Its IUPAC name is (1R,2S,21S)-23-[1-(difluoromethyl)-5-methylpyrazole-3-carbonyl]-12,13-dimethoxy-7,19,23-triazatetracyclo[19.3.1.111,15.02,19]hexacosa-11,13,15(26)-triene-6,18-dione.

Molecular Properties

Compound Name(1R,2S,21S)-23-[1-(difluoromethyl)-5-methylpyrazole-3-carbonyl]-12,13-dimethoxy-7,19,23-triazatetracyclo[19.3.1.111,15.02,19]hexacosa-11,13,15(26)-triene-6,18-dione
PubChem CID162628152
Molecular FormulaC31H41F2N5O5
Molecular Weight601.70 g/mol
Exact Mass601.31
IUPAC Name(1R,2S,21S)-23-[1-(difluoromethyl)-5-methylpyrazole-3-carbonyl]-12,13-dimethoxy-7,19,23-triazatetracyclo[19.3.1.111,15.02,19]hexacosa-11,13,15(26)-triene-6,18-dione
SMILESCOc1cc2cc(c1OC)CCCNC(=O)CCC[C@H]1[C@@H]3C[C@@H](CN(C(=O)c4cc(C)n(C(F)F)n4)C3)CN1C(=O)CC2
InChIInChI=1S/C31H41F2N5O5/c1-19-12-24(35-38(19)31(32)33)30(41)36-16-21-14-23(18-36)25-7-4-8-27(39)34-11-5-6-22-13-20(9-10-28(40)37(25)17-21)15-26(42-2)29(22)43-3/h12-13,15,21,23,25,31H,4-11,14,16-18H2,1-3H3,(H,34,39)/t21-,23+,25-/m0/s1
InChIKeyNYWFQHKAILRWKT-PWWKTKHKSA-N
XLogP3.76
TPSA106.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.70
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1R,2S,21S)-23-[1-(difluoromethyl)-5-methylpyrazole-3-carbonyl]-12,13-dimethoxy-7,19,23-triazatetracyclo[19.3.1.111,15.02,19]hexacosa-11,13,15(26)-triene-6,18-dione with MolForge

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Related Compounds

(1R,2S,21S)-23-benzoyl-12,13-dimethoxy-7,19,23-triazatetracyclo[19.3.1.111,15.02,19]hexacosa-11,13,15(26)-triene-6,18-dione
CID 162638407
(1R,2S,21S)-12,13-dimethoxy-23-(1-methyl-2-oxopyridine-4-carbonyl)-7,19,23-triazatetracyclo[19.3.1.111,15.02,19]hexacosa-11,13,15(26)-triene-6,18-dione
CID 162638854
N-[4-[(1R,2S,21S)-12,13-dimethoxy-6,18-dioxo-7,19,23-triazatetracyclo[19.3.1.111,15.02,19]hexacosa-11,13,15(26)-triene-23-carbonyl]phenyl]-N-methylmethanesulfonamide
CID 162634927
(1R,2S,21S)-23-[3-(2-ethylimidazol-1-yl)propanoyl]-12,13-dimethoxy-7,19,23-triazatetracyclo[19.3.1.111,15.02,19]hexacosa-11,13,15(26)-triene-6,18-dione
CID 162634464
(1R,2S,21S)-23-[2-[4-(2-hydroxyethyl)piperazin-1-yl]pyridine-3-carbonyl]-12,13-dimethoxy-7,19,23-triazatetracyclo[19.3.1.111,15.02,19]hexacosa-11,13,15(26)-triene-6,18-dione
CID 162627900
(1R,2S,9S)-11-(3,4-dimethoxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 131841681
(1R,2S,9R)-11-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 56918570
(1R,2R,9R)-11-(pyrazine-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 110194953
(2R)-11-(pyridine-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 134804806
(7R,10S)-18,19-dimethoxy-22-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)-5,13,22-triazatricyclo[15.3.1.17,10]docosa-1(21),17,19-triene-4,12-dione
CID 157019894
(1R,2S,9R)-11-(5-propyl-1,2-oxazole-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 56868087
(2S)-N-(5-methyl-2-pentan-3-ylpyrazol-3-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carboxamide
CID 171153303

Frequently Asked Questions

What is the IUPAC name of (1R,2S,21S)-23-[1-(difluoromethyl)-5-methylpyrazole-3-carbonyl]-12,13-dimethoxy-7,19,23-triazatetracyclo[19.3.1.111,15.02,19]hexacosa-11,13,15(26)-triene-6,18-dione?
The IUPAC name of (1R,2S,21S)-23-[1-(difluoromethyl)-5-methylpyrazole-3-carbonyl]-12,13-dimethoxy-7,19,23-triazatetracyclo[19.3.1.111,15.02,19]hexacosa-11,13,15(26)-triene-6,18-dione (CID 162628152) is (1R,2S,21S)-23-[1-(difluoromethyl)-5-methylpyrazole-3-carbonyl]-12,13-dimethoxy-7,19,23-triazatetracyclo[19.3.1.111,15.02,19]hexacosa-11,13,15(26)-triene-6,18-dione.
What is the SMILES notation for (1R,2S,21S)-23-[1-(difluoromethyl)-5-methylpyrazole-3-carbonyl]-12,13-dimethoxy-7,19,23-triazatetracyclo[19.3.1.111,15.02,19]hexacosa-11,13,15(26)-triene-6,18-dione?
The canonical SMILES for (1R,2S,21S)-23-[1-(difluoromethyl)-5-methylpyrazole-3-carbonyl]-12,13-dimethoxy-7,19,23-triazatetracyclo[19.3.1.111,15.02,19]hexacosa-11,13,15(26)-triene-6,18-dione is COc1cc2cc(c1OC)CCCNC(=O)CCC[C@H]1[C@@H]3C[C@@H](CN(C(=O)c4cc(C)n(C(F)F)n4)C3)CN1C(=O)CC2.
What is the InChIKey of (1R,2S,21S)-23-[1-(difluoromethyl)-5-methylpyrazole-3-carbonyl]-12,13-dimethoxy-7,19,23-triazatetracyclo[19.3.1.111,15.02,19]hexacosa-11,13,15(26)-triene-6,18-dione?
The InChIKey is NYWFQHKAILRWKT-PWWKTKHKSA-N. The full InChI is InChI=1S/C31H41F2N5O5/c1-19-12-24(35-38(19)31(32)33)30(41)36-16-21-14-23(18-36)25-7-4-8-27(39)34-11-5-6-22-13-20(9-10-28(40)37(25)17-21)15-26(42-2)29(22)43-3/h12-13,15,21,23,25,31H,4-11,14,16-18H2,1-3H3,(H,34,39)/t21-,23+,25-/m0/s1.
What are the key properties of (1R,2S,21S)-23-[1-(difluoromethyl)-5-methylpyrazole-3-carbonyl]-12,13-dimethoxy-7,19,23-triazatetracyclo[19.3.1.111,15.02,19]hexacosa-11,13,15(26)-triene-6,18-dione?
(1R,2S,21S)-23-[1-(difluoromethyl)-5-methylpyrazole-3-carbonyl]-12,13-dimethoxy-7,19,23-triazatetracyclo[19.3.1.111,15.02,19]hexacosa-11,13,15(26)-triene-6,18-dione has a molecular weight of 601.70 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,21S)-23-[1-(difluoromethyl)-5-methylpyrazole-3-carbonyl]-12,13-dimethoxy-7,19,23-triazatetracyclo[19.3.1.111,15.02,19]hexacosa-11,13,15(26)-triene-6,18-dione is sourced from PubChem (CID 162628152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).