(2S)-1-[4-[[7-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-fluorobenzoyl]pyrrolidine-2-carboxamide

C27H26ClF2N9O2 — CID 54673173

About (2S)-1-[4-[[7-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-fluorobenzoyl]pyrrolidine-2-carboxamide

(2S)-1-[4-[[7-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-fluorobenzoyl]pyrrolidine-2-carboxamide (PubChem CID 54673173) has the molecular formula C27H26ClF2N9O2 and a molecular weight of 582.02 g/mol. Its IUPAC name is (2S)-1-[4-[[7-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-fluorobenzoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[4-[[7-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-fluorobenzoyl]pyrrolidine-2-carboxamide
• PubChem CID: 54673173
• Molecular Formula: C27H26ClF2N9O2
• Molecular Weight: 582.02 g/mol
• Exact Mass: 581.19
• IUPAC Name: (2S)-1-[4-[[7-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-fluorobenzoyl]pyrrolidine-2-carboxamide
• SMILES: NC(=O)[C@@H]1CCCN1C(=O)c1ccc(Nc2ncnc3c2c(F)cn3C2CCN(c3ncc(Cl)cn3)CC2)c(F)c1
• InChI: InChI=1S/C27H26ClF2N9O2/c28-16-11-32-27(33-12-16)37-8-5-17(6-9-37)39-13-19(30)22-24(34-14-35-25(22)39)36-20-4-3-15(10-18(20)29)26(41)38-7-1-2-21(38)23(31)40/h3-4,10-14,17,21H,1-2,5-9H2,(H2,31,40)(H,34,35,36)/t21-/m0/s1
• InChIKey: LFKKYKQKMHYKTR-NRFANRHFSA-N
• XLogP: 3.83
• TPSA: 135.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.02
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[[7-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-fluorobenzoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[4-[[7-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-fluorobenzoyl]pyrrolidine-2-carboxamide (CID 54673173) is (2S)-1-[4-[[7-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-fluorobenzoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[4-[[7-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-fluorobenzoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[4-[[7-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-fluorobenzoyl]pyrrolidine-2-carboxamide is NC(=O)[C@@H]1CCCN1C(=O)c1ccc(Nc2ncnc3c2c(F)cn3C2CCN(c3ncc(Cl)cn3)CC2)c(F)c1.

What is the InChIKey of (2S)-1-[4-[[7-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-fluorobenzoyl]pyrrolidine-2-carboxamide?

The InChIKey is LFKKYKQKMHYKTR-NRFANRHFSA-N. The full InChI is InChI=1S/C27H26ClF2N9O2/c28-16-11-32-27(33-12-16)37-8-5-17(6-9-37)39-13-19(30)22-24(34-14-35-25(22)39)36-20-4-3-15(10-18(20)29)26(41)38-7-1-2-21(38)23(31)40/h3-4,10-14,17,21H,1-2,5-9H2,(H2,31,40)(H,34,35,36)/t21-/m0/s1.

What are the key properties of (2S)-1-[4-[[7-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-fluorobenzoyl]pyrrolidine-2-carboxamide?

(2S)-1-[4-[[7-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-fluorobenzoyl]pyrrolidine-2-carboxamide has a molecular weight of 582.02 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[4-[[7-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-fluorobenzoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 54673173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).