(19R)-3-(cyclopropylmethyl)-10-(difluoromethyl)-5,16,19-trimethyl-20-oxa-3,4,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine

C27H28F2N6O — CID 165084559

About (19R)-3-(cyclopropylmethyl)-10-(difluoromethyl)-5,16,19-trimethyl-20-oxa-3,4,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine

(19R)-3-(cyclopropylmethyl)-10-(difluoromethyl)-5,16,19-trimethyl-20-oxa-3,4,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine (PubChem CID 165084559) has the molecular formula C27H28F2N6O and a molecular weight of 490.56 g/mol. Its IUPAC name is (19R)-3-(cyclopropylmethyl)-10-(difluoromethyl)-5,16,19-trimethyl-20-oxa-3,4,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine.

Molecular Properties

• Compound Name: (19R)-3-(cyclopropylmethyl)-10-(difluoromethyl)-5,16,19-trimethyl-20-oxa-3,4,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine
• PubChem CID: 165084559
• Molecular Formula: C27H28F2N6O
• Molecular Weight: 490.56 g/mol
• Exact Mass: 490.23
• IUPAC Name: (19R)-3-(cyclopropylmethyl)-10-(difluoromethyl)-5,16,19-trimethyl-20-oxa-3,4,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine
• SMILES: Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(c(C)nn1CC1CC1)Cc1cc(C(F)F)nn1-2
• InChI: InChI=1S/C27H28F2N6O/c1-14-4-7-23-21(8-14)16(3)36-24-9-18(12-31-27(24)30)25-20(15(2)32-34(25)13-17-5-6-17)10-19-11-22(26(28)29)33-35(19)23/h4,7-9,11-12,16-17,26H,5-6,10,13H2,1-3H3,(H2,30,31)/t16-/m1/s1
• InChIKey: VQZYJLKMTZYFEV-MRXNPFEDSA-N
• XLogP: 5.72
• TPSA: 83.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.56
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (19R)-3-(cyclopropylmethyl)-10-(difluoromethyl)-5,16,19-trimethyl-20-oxa-3,4,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine?

The IUPAC name of (19R)-3-(cyclopropylmethyl)-10-(difluoromethyl)-5,16,19-trimethyl-20-oxa-3,4,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine (CID 165084559) is (19R)-3-(cyclopropylmethyl)-10-(difluoromethyl)-5,16,19-trimethyl-20-oxa-3,4,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine.

What is the SMILES notation for (19R)-3-(cyclopropylmethyl)-10-(difluoromethyl)-5,16,19-trimethyl-20-oxa-3,4,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine?

The canonical SMILES for (19R)-3-(cyclopropylmethyl)-10-(difluoromethyl)-5,16,19-trimethyl-20-oxa-3,4,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine is Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(c(C)nn1CC1CC1)Cc1cc(C(F)F)nn1-2.

What is the InChIKey of (19R)-3-(cyclopropylmethyl)-10-(difluoromethyl)-5,16,19-trimethyl-20-oxa-3,4,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine?

The InChIKey is VQZYJLKMTZYFEV-MRXNPFEDSA-N. The full InChI is InChI=1S/C27H28F2N6O/c1-14-4-7-23-21(8-14)16(3)36-24-9-18(12-31-27(24)30)25-20(15(2)32-34(25)13-17-5-6-17)10-19-11-22(26(28)29)33-35(19)23/h4,7-9,11-12,16-17,26H,5-6,10,13H2,1-3H3,(H2,30,31)/t16-/m1/s1.

What are the key properties of (19R)-3-(cyclopropylmethyl)-10-(difluoromethyl)-5,16,19-trimethyl-20-oxa-3,4,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine?

(19R)-3-(cyclopropylmethyl)-10-(difluoromethyl)-5,16,19-trimethyl-20-oxa-3,4,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine has a molecular weight of 490.56 g/mol, XLogP of 5.72, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (19R)-3-(cyclopropylmethyl)-10-(difluoromethyl)-5,16,19-trimethyl-20-oxa-3,4,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine is sourced from PubChem (CID 165084559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).