(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(5-phenylmethoxy-2-pyridinyl)pyrrolidine-2-carboxamide

C33H30FN7O4 — CID 118322648

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(5-phenylmethoxy-2-pyridinyl)pyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2ccc(OCc3ccccc3)cn2)c2ccc(Nc3cncnc3)cc12
InChIInChI=1S/C33H30FN7O4/c1-21(42)28-17-40(29-9-7-24(12-27(28)29)38-25-13-35-20-36-14-25)18-32(43)41-16-23(34)11-30(41)33(44)39-31-10-8-26(15-37-31)45-19-22-5-3-2-4-6-22/h2-10,12-15,17,20,23,30,38H,11,16,18-19H2,1H3,(H,37,39,44)/t23-,30+/m1/s1
InChIKeyXHXIBPYJNOCISF-DJUQAAIZSA-N
MW607.65 g/mol
LogP4.93
Rot. Bonds10

About (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(5-phenylmethoxy-2-pyridinyl)pyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(5-phenylmethoxy-2-pyridinyl)pyrrolidine-2-carboxamide (PubChem CID 118322648) has the molecular formula C33H30FN7O4 and a molecular weight of 607.65 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(5-phenylmethoxy-2-pyridinyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(5-phenylmethoxy-2-pyridinyl)pyrrolidine-2-carboxamide
PubChem CID118322648
Molecular FormulaC33H30FN7O4
Molecular Weight607.65 g/mol
Exact Mass607.23
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(5-phenylmethoxy-2-pyridinyl)pyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2ccc(OCc3ccccc3)cn2)c2ccc(Nc3cncnc3)cc12
InChIInChI=1S/C33H30FN7O4/c1-21(42)28-17-40(29-9-7-24(12-27(28)29)38-25-13-35-20-36-14-25)18-32(43)41-16-23(34)11-30(41)33(44)39-31-10-8-26(15-37-31)45-19-22-5-3-2-4-6-22/h2-10,12-15,17,20,23,30,38H,11,16,18-19H2,1H3,(H,37,39,44)/t23-,30+/m1/s1
InChIKeyXHXIBPYJNOCISF-DJUQAAIZSA-N
XLogP4.93
TPSA131.34 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.65
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(5-phenylmethoxy-2-pyridinyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(5-phenylmethoxy-2-pyridinyl)pyrrolidine-2-carboxamide (CID 118322648) is (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(5-phenylmethoxy-2-pyridinyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(5-phenylmethoxy-2-pyridinyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(5-phenylmethoxy-2-pyridinyl)pyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2ccc(OCc3ccccc3)cn2)c2ccc(Nc3cncnc3)cc12.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(5-phenylmethoxy-2-pyridinyl)pyrrolidine-2-carboxamide?
The InChIKey is XHXIBPYJNOCISF-DJUQAAIZSA-N. The full InChI is InChI=1S/C33H30FN7O4/c1-21(42)28-17-40(29-9-7-24(12-27(28)29)38-25-13-35-20-36-14-25)18-32(43)41-16-23(34)11-30(41)33(44)39-31-10-8-26(15-37-31)45-19-22-5-3-2-4-6-22/h2-10,12-15,17,20,23,30,38H,11,16,18-19H2,1H3,(H,37,39,44)/t23-,30+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(5-phenylmethoxy-2-pyridinyl)pyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(5-phenylmethoxy-2-pyridinyl)pyrrolidine-2-carboxamide has a molecular weight of 607.65 g/mol, XLogP of 4.93, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(5-phenylmethoxy-2-pyridinyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 118322648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).