[1-[4-[[5-[3-[1-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]-6,6-difluoro-5,7-dihydrocyclopenta[d]pyrimidin-2-yl]-5-(piperidine-1-carbonyl)pyrrolidin-2-yl]cyclopentyl]-1H-pyrazol-3-yl]amino]-5,5-difluoro-6,7-dihydrocyclopenta[d]pyrimidin-2-yl]pyrrolidin-2-yl]-piperidin-1-ylmethanone

C50H64F4N14O2 — CID 123385103

About [1-[4-[[5-[3-[1-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]-6,6-difluoro-5,7-dihydrocyclopenta[d]pyrimidin-2-yl]-5-(piperidine-1-carbonyl)pyrrolidin-2-yl]cyclopentyl]-1H-pyrazol-3-yl]amino]-5,5-difluoro-6,7-dihydrocyclopenta[d]pyrimidin-2-yl]pyrrolidin-2-yl]-piperidin-1-ylmethanone

[1-[4-[[5-[3-[1-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]-6,6-difluoro-5,7-dihydrocyclopenta[d]pyrimidin-2-yl]-5-(piperidine-1-carbonyl)pyrrolidin-2-yl]cyclopentyl]-1H-pyrazol-3-yl]amino]-5,5-difluoro-6,7-dihydrocyclopenta[d]pyrimidin-2-yl]pyrrolidin-2-yl]-piperidin-1-ylmethanone (PubChem CID 123385103) has the molecular formula C50H64F4N14O2 and a molecular weight of 969.15 g/mol. Its IUPAC name is [1-[4-[[5-[3-[1-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]-6,6-difluoro-5,7-dihydrocyclopenta[d]pyrimidin-2-yl]-5-(piperidine-1-carbonyl)pyrrolidin-2-yl]cyclopentyl]-1H-pyrazol-3-yl]amino]-5,5-difluoro-6,7-dihydrocyclopenta[d]pyrimidin-2-yl]pyrrolidin-2-yl]-piperidin-1-ylmethanone.

Molecular Properties

• Compound Name: [1-[4-[[5-[3-[1-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]-6,6-difluoro-5,7-dihydrocyclopenta[d]pyrimidin-2-yl]-5-(piperidine-1-carbonyl)pyrrolidin-2-yl]cyclopentyl]-1H-pyrazol-3-yl]amino]-5,5-difluoro-6,7-dihydrocyclopenta[d]pyrimidin-2-yl]pyrrolidin-2-yl]-piperidin-1-ylmethanone
• PubChem CID: 123385103
• Molecular Formula: C50H64F4N14O2
• Molecular Weight: 969.15 g/mol
• Exact Mass: 968.53
• IUPAC Name: [1-[4-[[5-[3-[1-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]-6,6-difluoro-5,7-dihydrocyclopenta[d]pyrimidin-2-yl]-5-(piperidine-1-carbonyl)pyrrolidin-2-yl]cyclopentyl]-1H-pyrazol-3-yl]amino]-5,5-difluoro-6,7-dihydrocyclopenta[d]pyrimidin-2-yl]pyrrolidin-2-yl]-piperidin-1-ylmethanone
• SMILES: O=C(C1CCCN1c1nc2c(c(Nc3cc(C4CCC(C5CCC(C(=O)N6CCCCC6)N5c5nc6c(c(Nc7cc(C8CCCC8)[nH]n7)n5)CC(F)(F)C6)C4)[nH]n3)n1)C(F)(F)CC2)N1CCCCC1
• InChI: InChI=1S/C50H64F4N14O2/c51-49(52)27-32-36(28-49)56-48(59-43(32)57-40-25-34(61-63-40)29-10-3-4-11-29)68-37(15-16-39(68)46(70)66-21-7-2-8-22-66)31-14-13-30(24-31)35-26-41(64-62-35)58-44-42-33(17-18-50(42,53)54)55-47(60-44)67-23-9-12-38(67)45(69)65-19-5-1-6-20-65/h25-26,29-31,37-39H,1-24,27-28H2,(H2,55,58,60,62,64)(H2,56,57,59,61,63)
• InChIKey: DOUAXFJRKNOACX-UHFFFAOYSA-N
• XLogP: 8.54
• TPSA: 180.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	969.15
LogP ≤ 5	8.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [1-[4-[[5-[3-[1-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]-6,6-difluoro-5,7-dihydrocyclopenta[d]pyrimidin-2-yl]-5-(piperidine-1-carbonyl)pyrrolidin-2-yl]cyclopentyl]-1H-pyrazol-3-yl]amino]-5,5-difluoro-6,7-dihydrocyclopenta[d]pyrimidin-2-yl]pyrrolidin-2-yl]-piperidin-1-ylmethanone?

The IUPAC name of [1-[4-[[5-[3-[1-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]-6,6-difluoro-5,7-dihydrocyclopenta[d]pyrimidin-2-yl]-5-(piperidine-1-carbonyl)pyrrolidin-2-yl]cyclopentyl]-1H-pyrazol-3-yl]amino]-5,5-difluoro-6,7-dihydrocyclopenta[d]pyrimidin-2-yl]pyrrolidin-2-yl]-piperidin-1-ylmethanone (CID 123385103) is [1-[4-[[5-[3-[1-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]-6,6-difluoro-5,7-dihydrocyclopenta[d]pyrimidin-2-yl]-5-(piperidine-1-carbonyl)pyrrolidin-2-yl]cyclopentyl]-1H-pyrazol-3-yl]amino]-5,5-difluoro-6,7-dihydrocyclopenta[d]pyrimidin-2-yl]pyrrolidin-2-yl]-piperidin-1-ylmethanone.

What is the SMILES notation for [1-[4-[[5-[3-[1-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]-6,6-difluoro-5,7-dihydrocyclopenta[d]pyrimidin-2-yl]-5-(piperidine-1-carbonyl)pyrrolidin-2-yl]cyclopentyl]-1H-pyrazol-3-yl]amino]-5,5-difluoro-6,7-dihydrocyclopenta[d]pyrimidin-2-yl]pyrrolidin-2-yl]-piperidin-1-ylmethanone?

The canonical SMILES for [1-[4-[[5-[3-[1-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]-6,6-difluoro-5,7-dihydrocyclopenta[d]pyrimidin-2-yl]-5-(piperidine-1-carbonyl)pyrrolidin-2-yl]cyclopentyl]-1H-pyrazol-3-yl]amino]-5,5-difluoro-6,7-dihydrocyclopenta[d]pyrimidin-2-yl]pyrrolidin-2-yl]-piperidin-1-ylmethanone is O=C(C1CCCN1c1nc2c(c(Nc3cc(C4CCC(C5CCC(C(=O)N6CCCCC6)N5c5nc6c(c(Nc7cc(C8CCCC8)[nH]n7)n5)CC(F)(F)C6)C4)[nH]n3)n1)C(F)(F)CC2)N1CCCCC1.

What is the InChIKey of [1-[4-[[5-[3-[1-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]-6,6-difluoro-5,7-dihydrocyclopenta[d]pyrimidin-2-yl]-5-(piperidine-1-carbonyl)pyrrolidin-2-yl]cyclopentyl]-1H-pyrazol-3-yl]amino]-5,5-difluoro-6,7-dihydrocyclopenta[d]pyrimidin-2-yl]pyrrolidin-2-yl]-piperidin-1-ylmethanone?

The InChIKey is DOUAXFJRKNOACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H64F4N14O2/c51-49(52)27-32-36(28-49)56-48(59-43(32)57-40-25-34(61-63-40)29-10-3-4-11-29)68-37(15-16-39(68)46(70)66-21-7-2-8-22-66)31-14-13-30(24-31)35-26-41(64-62-35)58-44-42-33(17-18-50(42,53)54)55-47(60-44)67-23-9-12-38(67)45(69)65-19-5-1-6-20-65/h25-26,29-31,37-39H,1-24,27-28H2,(H2,55,58,60,62,64)(H2,56,57,59,61,63).

What are the key properties of [1-[4-[[5-[3-[1-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]-6,6-difluoro-5,7-dihydrocyclopenta[d]pyrimidin-2-yl]-5-(piperidine-1-carbonyl)pyrrolidin-2-yl]cyclopentyl]-1H-pyrazol-3-yl]amino]-5,5-difluoro-6,7-dihydrocyclopenta[d]pyrimidin-2-yl]pyrrolidin-2-yl]-piperidin-1-ylmethanone?

[1-[4-[[5-[3-[1-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]-6,6-difluoro-5,7-dihydrocyclopenta[d]pyrimidin-2-yl]-5-(piperidine-1-carbonyl)pyrrolidin-2-yl]cyclopentyl]-1H-pyrazol-3-yl]amino]-5,5-difluoro-6,7-dihydrocyclopenta[d]pyrimidin-2-yl]pyrrolidin-2-yl]-piperidin-1-ylmethanone has a molecular weight of 969.15 g/mol, XLogP of 8.54, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-[[5-[3-[1-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]-6,6-difluoro-5,7-dihydrocyclopenta[d]pyrimidin-2-yl]-5-(piperidine-1-carbonyl)pyrrolidin-2-yl]cyclopentyl]-1H-pyrazol-3-yl]amino]-5,5-difluoro-6,7-dihydrocyclopenta[d]pyrimidin-2-yl]pyrrolidin-2-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 123385103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).