(1-methylcyclopropyl)methyl 4-[(1S)-1-[2-[(3R,4S)-3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidine-1-carboxylate

C27H35F2N5O3 — CID 54755726

About (1-methylcyclopropyl)methyl 4-[(1S)-1-[2-[(3R,4S)-3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidine-1-carboxylate

(1-methylcyclopropyl)methyl 4-[(1S)-1-[2-[(3R,4S)-3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidine-1-carboxylate (PubChem CID 54755726) has the molecular formula C27H35F2N5O3 and a molecular weight of 515.61 g/mol. Its IUPAC name is (1-methylcyclopropyl)methyl 4-[(1S)-1-[2-[(3R,4S)-3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: (1-methylcyclopropyl)methyl 4-[(1S)-1-[2-[(3R,4S)-3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidine-1-carboxylate
• PubChem CID: 54755726
• Molecular Formula: C27H35F2N5O3
• Molecular Weight: 515.61 g/mol
• Exact Mass: 515.27
• IUPAC Name: (1-methylcyclopropyl)methyl 4-[(1S)-1-[2-[(3R,4S)-3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidine-1-carboxylate
• SMILES: C[C@H](Oc1cnc(N2C[C@H](c3cc(F)ccc3F)[C@@H](N)C2)nc1)C1CCN(C(=O)OCC2(C)CC2)CC1
• InChI: InChI=1S/C27H35F2N5O3/c1-17(18-5-9-33(10-6-18)26(35)36-16-27(2)7-8-27)37-20-12-31-25(32-13-20)34-14-22(24(30)15-34)21-11-19(28)3-4-23(21)29/h3-4,11-13,17-18,22,24H,5-10,14-16,30H2,1-2H3/t17-,22+,24-/m0/s1
• InChIKey: KRXPLKJYNFVZQO-YJGRUCBDSA-N
• XLogP: 4.10
• TPSA: 93.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.61
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1-methylcyclopropyl)methyl 4-[(1S)-1-[2-[(3R,4S)-3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidine-1-carboxylate?

The IUPAC name of (1-methylcyclopropyl)methyl 4-[(1S)-1-[2-[(3R,4S)-3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidine-1-carboxylate (CID 54755726) is (1-methylcyclopropyl)methyl 4-[(1S)-1-[2-[(3R,4S)-3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidine-1-carboxylate.

What is the SMILES notation for (1-methylcyclopropyl)methyl 4-[(1S)-1-[2-[(3R,4S)-3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidine-1-carboxylate?

The canonical SMILES for (1-methylcyclopropyl)methyl 4-[(1S)-1-[2-[(3R,4S)-3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidine-1-carboxylate is C[C@H](Oc1cnc(N2C[C@H](c3cc(F)ccc3F)[C@@H](N)C2)nc1)C1CCN(C(=O)OCC2(C)CC2)CC1.

What is the InChIKey of (1-methylcyclopropyl)methyl 4-[(1S)-1-[2-[(3R,4S)-3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidine-1-carboxylate?

The InChIKey is KRXPLKJYNFVZQO-YJGRUCBDSA-N. The full InChI is InChI=1S/C27H35F2N5O3/c1-17(18-5-9-33(10-6-18)26(35)36-16-27(2)7-8-27)37-20-12-31-25(32-13-20)34-14-22(24(30)15-34)21-11-19(28)3-4-23(21)29/h3-4,11-13,17-18,22,24H,5-10,14-16,30H2,1-2H3/t17-,22+,24-/m0/s1.

What are the key properties of (1-methylcyclopropyl)methyl 4-[(1S)-1-[2-[(3R,4S)-3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidine-1-carboxylate?

(1-methylcyclopropyl)methyl 4-[(1S)-1-[2-[(3R,4S)-3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidine-1-carboxylate has a molecular weight of 515.61 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1-methylcyclopropyl)methyl 4-[(1S)-1-[2-[(3R,4S)-3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidine-1-carboxylate is sourced from PubChem (CID 54755726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).