trans-(1S,2S)-2-[[5-bromo-2-[[4-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]oxyphenyl]methyl]pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide

C26H35BrFN5O2 — CID 25005815

About trans-(1S,2S)-2-[[5-bromo-2-[[4-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]oxyphenyl]methyl]pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide

trans-(1S,2S)-2-[[5-bromo-2-[[4-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]oxyphenyl]methyl]pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide (PubChem CID 25005815) has the molecular formula C26H35BrFN5O2 and a molecular weight of 548.50 g/mol. Its IUPAC name is trans-(1S,2S)-2-[[5-bromo-2-[[4-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]oxyphenyl]methyl]pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1S,2S)-2-[[5-bromo-2-[[4-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]oxyphenyl]methyl]pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide
• PubChem CID: 25005815
• Molecular Formula: C26H35BrFN5O2
• Molecular Weight: 548.50 g/mol
• Exact Mass: 547.20
• IUPAC Name: trans-(1S,2S)-2-[[5-bromo-2-[[4-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]oxyphenyl]methyl]pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide
• SMILES: CC(C)NC(=O)[C@H]1CCC[C@@H]1Nc1nc(Cc2ccc(O[C@@H]3CCN(CCF)C3)cc2)ncc1Br
• InChI: InChI=1S/C26H35BrFN5O2/c1-17(2)30-26(34)21-4-3-5-23(21)31-25-22(27)15-29-24(32-25)14-18-6-8-19(9-7-18)35-20-10-12-33(16-20)13-11-28/h6-9,15,17,20-21,23H,3-5,10-14,16H2,1-2H3,(H,30,34)(H,29,31,32)/t20-,21+,23+/m1/s1
• InChIKey: JVJFCFRGYVEQPN-GIWBLDEGSA-N
• XLogP: 4.36
• TPSA: 79.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.50
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[[5-bromo-2-[[4-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]oxyphenyl]methyl]pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide?

The IUPAC name of trans-(1S,2S)-2-[[5-bromo-2-[[4-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]oxyphenyl]methyl]pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide (CID 25005815) is trans-(1S,2S)-2-[[5-bromo-2-[[4-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]oxyphenyl]methyl]pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide.

What is the SMILES notation for trans-(1S,2S)-2-[[5-bromo-2-[[4-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]oxyphenyl]methyl]pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide?

The canonical SMILES for trans-(1S,2S)-2-[[5-bromo-2-[[4-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]oxyphenyl]methyl]pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide is CC(C)NC(=O)[C@H]1CCC[C@@H]1Nc1nc(Cc2ccc(O[C@@H]3CCN(CCF)C3)cc2)ncc1Br.

What is the InChIKey of trans-(1S,2S)-2-[[5-bromo-2-[[4-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]oxyphenyl]methyl]pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide?

The InChIKey is JVJFCFRGYVEQPN-GIWBLDEGSA-N. The full InChI is InChI=1S/C26H35BrFN5O2/c1-17(2)30-26(34)21-4-3-5-23(21)31-25-22(27)15-29-24(32-25)14-18-6-8-19(9-7-18)35-20-10-12-33(16-20)13-11-28/h6-9,15,17,20-21,23H,3-5,10-14,16H2,1-2H3,(H,30,34)(H,29,31,32)/t20-,21+,23+/m1/s1.

What are the key properties of trans-(1S,2S)-2-[[5-bromo-2-[[4-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]oxyphenyl]methyl]pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide?

trans-(1S,2S)-2-[[5-bromo-2-[[4-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]oxyphenyl]methyl]pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide has a molecular weight of 548.50 g/mol, XLogP of 4.36, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,2S)-2-[[5-bromo-2-[[4-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]oxyphenyl]methyl]pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide is sourced from PubChem (CID 25005815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).