[3-fluoro-4-[[5-fluoro-7-[1-(2-propyltetrazol-5-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone

C27H31F2N9O — CID 58057839

IUPAC[3-fluoro-4-[[5-fluoro-7-[1-(2-propyltetrazol-5-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone
SMILESCCCn1nnc(N2CCC(n3cc(F)c4c(Cc5ccc(C(=O)N6CCCC6)cc5F)ncnc43)CC2)n1
InChIInChI=1S/C27H31F2N9O/c1-2-9-38-33-27(32-34-38)36-12-7-20(8-13-36)37-16-22(29)24-23(30-17-31-25(24)37)15-18-5-6-19(14-21(18)28)26(39)35-10-3-4-11-35/h5-6,14,16-17,20H,2-4,7-13,15H2,1H3
InChIKeyAVDXGQQDXWNAEH-UHFFFAOYSA-N
MW535.60 g/mol
LogP3.77
Rot. Bonds7

About [3-fluoro-4-[[5-fluoro-7-[1-(2-propyltetrazol-5-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone

[3-fluoro-4-[[5-fluoro-7-[1-(2-propyltetrazol-5-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone (PubChem CID 58057839) has the molecular formula C27H31F2N9O and a molecular weight of 535.60 g/mol. Its IUPAC name is [3-fluoro-4-[[5-fluoro-7-[1-(2-propyltetrazol-5-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[3-fluoro-4-[[5-fluoro-7-[1-(2-propyltetrazol-5-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone
PubChem CID58057839
Molecular FormulaC27H31F2N9O
Molecular Weight535.60 g/mol
Exact Mass535.26
IUPAC Name[3-fluoro-4-[[5-fluoro-7-[1-(2-propyltetrazol-5-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone
SMILESCCCn1nnc(N2CCC(n3cc(F)c4c(Cc5ccc(C(=O)N6CCCC6)cc5F)ncnc43)CC2)n1
InChIInChI=1S/C27H31F2N9O/c1-2-9-38-33-27(32-34-38)36-12-7-20(8-13-36)37-16-22(29)24-23(30-17-31-25(24)37)15-18-5-6-19(14-21(18)28)26(39)35-10-3-4-11-35/h5-6,14,16-17,20H,2-4,7-13,15H2,1H3
InChIKeyAVDXGQQDXWNAEH-UHFFFAOYSA-N
XLogP3.77
TPSA97.86 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.60
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [3-fluoro-4-[[5-fluoro-7-[1-(2-propyltetrazol-5-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone with MolForge

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Related Compounds

[3-fluoro-4-[[5-fluoro-7-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 58057870
3-fluoro-4-[[5-fluoro-7-(1-propan-2-yloxycarbonylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]benzoic acid
CID 58057900
3-fluoro-4-[[5-fluoro-7-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]benzoic acid
CID 58057719
4-[[7-[1-[5-(2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]methyl]-3-fluoro-N,N-dimethylbenzamide
CID 58057778
3-fluoro-4-[[5-fluoro-7-[1-(5-pentylpyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N-(2-hydroxyethyl)-N-methylbenzamide
CID 58057802
3-fluoro-4-[[5-fluoro-7-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N-(3-hydroxypropyl)-N-methylbenzamide
CID 58057736
[4-[[7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-fluorophenyl]-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 56645980
[3-fluoro-4-[[5-fluoro-7-[1-(5-propan-2-ylpyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]-(3-hydroxypiperidin-1-yl)methanone
CID 66664529
5-[[7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N,N-dimethylpyridine-2-carboxamide
CID 58057887
cyclopropyl-[4-(4-ethoxy-3-fluorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 110806481
cyclopentyl-[4-(4-ethoxy-3-fluorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 110807508
cyclobutyl-[4-(4-ethoxy-3-fluorobenzoyl)piperazin-1-yl]methanone
CID 110803776

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-[[5-fluoro-7-[1-(2-propyltetrazol-5-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [3-fluoro-4-[[5-fluoro-7-[1-(2-propyltetrazol-5-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone (CID 58057839) is [3-fluoro-4-[[5-fluoro-7-[1-(2-propyltetrazol-5-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [3-fluoro-4-[[5-fluoro-7-[1-(2-propyltetrazol-5-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [3-fluoro-4-[[5-fluoro-7-[1-(2-propyltetrazol-5-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone is CCCn1nnc(N2CCC(n3cc(F)c4c(Cc5ccc(C(=O)N6CCCC6)cc5F)ncnc43)CC2)n1.
What is the InChIKey of [3-fluoro-4-[[5-fluoro-7-[1-(2-propyltetrazol-5-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is AVDXGQQDXWNAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F2N9O/c1-2-9-38-33-27(32-34-38)36-12-7-20(8-13-36)37-16-22(29)24-23(30-17-31-25(24)37)15-18-5-6-19(14-21(18)28)26(39)35-10-3-4-11-35/h5-6,14,16-17,20H,2-4,7-13,15H2,1H3.
What are the key properties of [3-fluoro-4-[[5-fluoro-7-[1-(2-propyltetrazol-5-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone?
[3-fluoro-4-[[5-fluoro-7-[1-(2-propyltetrazol-5-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 535.60 g/mol, XLogP of 3.77, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-[[5-fluoro-7-[1-(2-propyltetrazol-5-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 58057839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).