(2S)-2-[[2-[[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methoxycarbonylamino]-3-methylbutanoic acid

C30H32F2N8O5 — CID 146325993

IUPAC(2S)-2-[[2-[[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methoxycarbonylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)OCc1ccnc(C(=O)N[C@@H]2CCC[C@H](Nc3nc(-c4c[nH]c5ncc(F)cc45)ncc3F)C2)c1)C(=O)O
InChIInChI=1S/C30H32F2N8O5/c1-15(2)24(29(42)43)39-30(44)45-14-16-6-7-33-23(8-16)28(41)38-19-5-3-4-18(10-19)37-27-22(32)13-36-26(40-27)21-12-35-25-20(21)9-17(31)11-34-25/h6-9,11-13,15,18-19,24H,3-5,10,14H2,1-2H3,(H,34,35)(H,38,41)(H,39,44)(H,42,43)(H,36,37,40)/t18-,19+,24-/m0/s1
InChIKeyXDJWHVQQSWCYQU-GLDPYIMESA-N
MW622.63 g/mol
LogP4.18
Rot. Bonds10

About (2S)-2-[[2-[[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methoxycarbonylamino]-3-methylbutanoic acid

(2S)-2-[[2-[[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methoxycarbonylamino]-3-methylbutanoic acid (PubChem CID 146325993) has the molecular formula C30H32F2N8O5 and a molecular weight of 622.63 g/mol. Its IUPAC name is (2S)-2-[[2-[[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methoxycarbonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methoxycarbonylamino]-3-methylbutanoic acid
PubChem CID146325993
Molecular FormulaC30H32F2N8O5
Molecular Weight622.63 g/mol
Exact Mass622.25
IUPAC Name(2S)-2-[[2-[[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methoxycarbonylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)OCc1ccnc(C(=O)N[C@@H]2CCC[C@H](Nc3nc(-c4c[nH]c5ncc(F)cc45)ncc3F)C2)c1)C(=O)O
InChIInChI=1S/C30H32F2N8O5/c1-15(2)24(29(42)43)39-30(44)45-14-16-6-7-33-23(8-16)28(41)38-19-5-3-4-18(10-19)37-27-22(32)13-36-26(40-27)21-12-35-25-20(21)9-17(31)11-34-25/h6-9,11-13,15,18-19,24H,3-5,10,14H2,1-2H3,(H,34,35)(H,38,41)(H,39,44)(H,42,43)(H,36,37,40)/t18-,19+,24-/m0/s1
InChIKeyXDJWHVQQSWCYQU-GLDPYIMESA-N
XLogP4.18
TPSA184.11 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.63
LogP ≤ 54.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[[2-[[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methoxycarbonylamino]-3-methylbutanoic acid with MolForge

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Related Compounds

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CID 67432719
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CID 69675647
CID 69675647
CID 69675855
CID 69675855
CID 130303864
CID 130303864
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CID 144118546
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CID 146309971
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CID 146309974
CID 146309974

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methoxycarbonylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[2-[[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methoxycarbonylamino]-3-methylbutanoic acid (CID 146325993) is (2S)-2-[[2-[[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methoxycarbonylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[2-[[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methoxycarbonylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[2-[[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methoxycarbonylamino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)OCc1ccnc(C(=O)N[C@@H]2CCC[C@H](Nc3nc(-c4c[nH]c5ncc(F)cc45)ncc3F)C2)c1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methoxycarbonylamino]-3-methylbutanoic acid?
The InChIKey is XDJWHVQQSWCYQU-GLDPYIMESA-N. The full InChI is InChI=1S/C30H32F2N8O5/c1-15(2)24(29(42)43)39-30(44)45-14-16-6-7-33-23(8-16)28(41)38-19-5-3-4-18(10-19)37-27-22(32)13-36-26(40-27)21-12-35-25-20(21)9-17(31)11-34-25/h6-9,11-13,15,18-19,24H,3-5,10,14H2,1-2H3,(H,34,35)(H,38,41)(H,39,44)(H,42,43)(H,36,37,40)/t18-,19+,24-/m0/s1.
What are the key properties of (2S)-2-[[2-[[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methoxycarbonylamino]-3-methylbutanoic acid?
(2S)-2-[[2-[[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methoxycarbonylamino]-3-methylbutanoic acid has a molecular weight of 622.63 g/mol, XLogP of 4.18, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methoxycarbonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 146325993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).