(4R,5R,6S)-4-[4-fluoro-3-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]phenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-1,3-diazinane-5-carboxamide

C25H25FN8O5 — CID 137349258

IUPAC(4R,5R,6S)-4-[4-fluoro-3-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]phenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-1,3-diazinane-5-carboxamide
SMILESCOCc1noc(CNC(=O)c2cc([C@@H]3NC(=O)N[C@@H](C)[C@H]3C(=O)Nc3ccc4[nH]ncc4c3)ccc2F)n1
InChIInChI=1S/C25H25FN8O5/c1-12-21(24(36)30-15-4-6-18-14(7-15)9-28-33-18)22(32-25(37)29-12)13-3-5-17(26)16(8-13)23(35)27-10-20-31-19(11-38-2)34-39-20/h3-9,12,21-22H,10-11H2,1-2H3,(H,27,35)(H,28,33)(H,30,36)(H2,29,32,37)/t12-,21+,22-/m0/s1
InChIKeyXBLIMSJQQFDWSD-QDWRYXNXSA-N
MW536.52 g/mol
LogP2.16
Rot. Bonds8

About (4R,5R,6S)-4-[4-fluoro-3-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]phenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-1,3-diazinane-5-carboxamide

(4R,5R,6S)-4-[4-fluoro-3-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]phenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-1,3-diazinane-5-carboxamide (PubChem CID 137349258) has the molecular formula C25H25FN8O5 and a molecular weight of 536.52 g/mol. Its IUPAC name is (4R,5R,6S)-4-[4-fluoro-3-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]phenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-1,3-diazinane-5-carboxamide.

Molecular Properties

Compound Name(4R,5R,6S)-4-[4-fluoro-3-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]phenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-1,3-diazinane-5-carboxamide
PubChem CID137349258
Molecular FormulaC25H25FN8O5
Molecular Weight536.52 g/mol
Exact Mass536.19
IUPAC Name(4R,5R,6S)-4-[4-fluoro-3-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]phenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-1,3-diazinane-5-carboxamide
SMILESCOCc1noc(CNC(=O)c2cc([C@@H]3NC(=O)N[C@@H](C)[C@H]3C(=O)Nc3ccc4[nH]ncc4c3)ccc2F)n1
InChIInChI=1S/C25H25FN8O5/c1-12-21(24(36)30-15-4-6-18-14(7-15)9-28-33-18)22(32-25(37)29-12)13-3-5-17(26)16(8-13)23(35)27-10-20-31-19(11-38-2)34-39-20/h3-9,12,21-22H,10-11H2,1-2H3,(H,27,35)(H,28,33)(H,30,36)(H2,29,32,37)/t12-,21+,22-/m0/s1
InChIKeyXBLIMSJQQFDWSD-QDWRYXNXSA-N
XLogP2.16
TPSA176.16 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.52
LogP ≤ 52.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (4R,5R,6S)-4-[4-fluoro-3-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]phenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-1,3-diazinane-5-carboxamide with MolForge

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Related Compounds

US10023564, Example 24
CID 118888934
US10023564, Example 22
CID 118888937
4-[4-fluoro-3-(imidazo[1,2-a]pyridin-2-ylmethylcarbamoyl)phenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 145969519
4-[4-fluoro-3-[2-[methyl-[(5-methyl-1H-imidazol-2-yl)methyl]amino]-2-oxoethyl]phenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 118888925
US10618897, Example 49
CID 130301986
3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-8-(1~{H}-indazol-5-ylcarbonyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 124185620
4-[3-[(3-ethoxy-1,2,4-oxadiazol-5-yl)methylcarbamoyl]-4-fluorophenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 172447968
(5S,6R)-6-[4-fluoro-3-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]phenyl]-N-(1H-indazol-5-yl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxamide
CID 133053548
N-[(2S)-3,3-dimethyl-1-oxo-1-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methylamino]butan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide
CID 58124389
4-methyl-2-[[1-(3-phenyl-1,2,4-oxadiazole-5-carbonyl)piperidin-4-yl]methyl]-N-(2,2,2-trifluoroethyl)indazole-5-carboxamide
CID 89610267
[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl] (2R,4R)-2-[2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate
CID 91372773
6-[3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylcarbamoyl]-4-fluorophenyl]-N-(1H-indazol-5-yl)-4-methyl-2-oxo-1,6-dihydropyrimidine-3-carboxamide
CID 118875297

Frequently Asked Questions

What is the IUPAC name of (4R,5R,6S)-4-[4-fluoro-3-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]phenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-1,3-diazinane-5-carboxamide?
The IUPAC name of (4R,5R,6S)-4-[4-fluoro-3-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]phenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-1,3-diazinane-5-carboxamide (CID 137349258) is (4R,5R,6S)-4-[4-fluoro-3-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]phenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-1,3-diazinane-5-carboxamide.
What is the SMILES notation for (4R,5R,6S)-4-[4-fluoro-3-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]phenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-1,3-diazinane-5-carboxamide?
The canonical SMILES for (4R,5R,6S)-4-[4-fluoro-3-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]phenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-1,3-diazinane-5-carboxamide is COCc1noc(CNC(=O)c2cc([C@@H]3NC(=O)N[C@@H](C)[C@H]3C(=O)Nc3ccc4[nH]ncc4c3)ccc2F)n1.
What is the InChIKey of (4R,5R,6S)-4-[4-fluoro-3-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]phenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-1,3-diazinane-5-carboxamide?
The InChIKey is XBLIMSJQQFDWSD-QDWRYXNXSA-N. The full InChI is InChI=1S/C25H25FN8O5/c1-12-21(24(36)30-15-4-6-18-14(7-15)9-28-33-18)22(32-25(37)29-12)13-3-5-17(26)16(8-13)23(35)27-10-20-31-19(11-38-2)34-39-20/h3-9,12,21-22H,10-11H2,1-2H3,(H,27,35)(H,28,33)(H,30,36)(H2,29,32,37)/t12-,21+,22-/m0/s1.
What are the key properties of (4R,5R,6S)-4-[4-fluoro-3-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]phenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-1,3-diazinane-5-carboxamide?
(4R,5R,6S)-4-[4-fluoro-3-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]phenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-1,3-diazinane-5-carboxamide has a molecular weight of 536.52 g/mol, XLogP of 2.16, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R,6S)-4-[4-fluoro-3-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]phenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-1,3-diazinane-5-carboxamide is sourced from PubChem (CID 137349258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).